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| Stem definition | Drug id | CAS RN |
|---|---|---|
| antibiotics, 6-aminopenicillanic acid derivatives | 2656 | 34787-01-4 |
| Dose | Unit | Route |
|---|---|---|
| 15 | g | P |
| 15 | g | P |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 1000 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 77 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 780.37 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 0 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.16 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 1.80 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.55 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 1 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -2.369 | High | 0.82 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.494 | High | 0.82 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.336 | 10^-6 cm/s | High | 0.82 |
| dh-clint | Dog hepatocyte intrinsic clearance | 3.141 | uL/min/10^6 cells | High | 0.82 |
| dppb | Dog plasma protein binding (% unbound) | 61.910 | % | High | 0.82 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 44.550 | % | High | 0.82 |
| herg | hERG pIC50 | 4.507 | pIC50 | High | 0.82 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.327 | uL/min/10^6 cells | High | 0.82 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.622 | uL/min/mg protein | High | 0.82 |
| hppb | Human plasma protein binding (% unbound) | 54.930 | % | High | 0.82 |
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,IKBKB,ITK,JAK1,JAK2,JAK3,KDR,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK10,MAPK12,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK2,PDK1,PDK2,PIK3CB,PIK3CD,PIK3CG,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ZAP70 | 56 | |||
| kinase-selectivity-class | ACVR2B,AXL,CDK9,EIF2AK3,GRK2,MAP2K6,TEK,TGFBR1 | 8 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 0.302 | Moderate | 0.65 | |
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.416 | High | 0.82 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 2.094 | High | 0.82 | |
| mppb | Mouse plasma protein binding (% unbound) | 82.450 | High | 0.82 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.176 | High | 0.82 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 46.670 | % | High | 0.82 |
| rat-kpuu-brain | Rat brain Kpuu | 0.006 | % | Moderate | 0.65 |
| rh-clint | Rat hepatocyte intrinsic clearance | 1.982 | uL/min/10^6 cells | High | 0.82 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 91.550 | % | High | 0.82 |
| rppb | Rat plasma protein binding (% unbound) | 46.670 | % | High | 0.82 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 820.352 | uM | High | 0.82 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Nov. 9, 1976 | FDA |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Bronchiectasis | 178.52 | 135.36 | 41 | 770 | 22289 | 90605347 |
| Bone erosion | 143.33 | 135.36 | 41 | 770 | 52980 | 90574656 |
| Hypothyroidism | 143.25 | 135.36 | 41 | 770 | 53086 | 90574550 |
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | J01CA13 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIBACTERIALS FOR SYSTEMIC USE BETA-LACTAM ANTIBACTERIALS, PENICILLINS Penicillins with extended spectrum |
| ATC | J01CR03 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIBACTERIALS FOR SYSTEMIC USE BETA-LACTAM ANTIBACTERIALS, PENICILLINS Combinations of penicillins, incl. beta-lactamase inhibitors |
| FDA CS | M0016152 | Penicillins |
| FDA EPC | N0000175497 | Penicillin-class Antibacterial |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000900 | Anti-Bacterial Agents |
| CHEBI has role | CHEBI:36047 | antibacterial drug |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Septicemia due to Escherichia coli | indication | 9323009 | |
| Bacterial septicemia | indication | 10001005 | DOID:0040085 |
| Infection of skin AND/OR subcutaneous tissue | indication | 19824006 | |
| Staphylococcal pneumonia | indication | 22754005 | |
| Pneumonia due to Pseudomonas | indication | 41381004 | |
| Pneumonia due to Escherichia coli | indication | 51530003 | |
| Bacterial pneumonia | indication | 53084003 | DOID:874 |
| Empyema of pleura | indication | 58554001 | DOID:3798 |
| Klebsiella cystitis | indication | 60867007 | |
| Urinary tract infectious disease | indication | 68566005 | |
| Haemophilus influenzae pneumonia | indication | 70036007 | |
| Infection due to Escherichia coli | indication | 71057007 | |
| Bacterial infection due to Serratia | indication | 71120004 | |
| Rhinoscleroma | indication | 72409005 | DOID:11336 |
| Abscess of lung | indication | 73452002 | DOID:0060317 |
| Salpingitis | indication | 88157006 | DOID:5733 |
| Pelvic abscess | indication | 111367007 | |
| Infectious disease of abdomen | indication | 128070006 | |
| Infection due to Enterobacteriaceae | indication | 128945009 | |
| Bacterial infection due to Klebsiella pneumoniae | indication | 186435004 | |
| Proteus pneumonia | indication | 195888009 | |
| Proteus septicemia | indication | 300986008 | |
| Escherichia coli urinary tract infection | indication | 301011002 | |
| Bacterial urinary infection | indication | 312124009 | |
| Infection due to Staphylococcus aureus | indication | 406602003 | |
| Aspiration pneumonia | indication | 422588002 | DOID:3240 |
| Osteomyelitis due to Staphylococcus aureus | indication | 428783003 | |
| Sepsis due to Staphylococcus aureus | indication | 448417001 | |
| Sepsis due to Pseudomonas | indication | 448813005 | |
| Sepsis due to Gram negative bacteria | indication | 449082003 | |
| Bacteroides Endometritis | indication | ||
| Enterobacter Pneumonia | indication | ||
| Skin and Skin Structure Pseudomonas Aeruginosa Infection | indication | ||
| Skin and Skin Structure Providencia Infection | indication | ||
| Staphylococcus Aureus Joint Infection | indication | ||
| E. Coli Endometritis | indication | ||
| Bacteroides Peritonitis | indication | ||
| Staphylococcus Aureus Urinary Tract Infection | indication | ||
| Pseudomonas Aeruginosa Urinary Tract Infection | indication | ||
| Skin and Skin Structure Proteus Infection | indication | ||
| Complicated Urinary Tract Infections | indication | ||
| Skin and Skin Structure Morganella Morganii Infection | indication | ||
| Klebsiella Pneumoniae Peritonitis | indication | ||
| Morganella Septicemia | indication | ||
| Enterobacter Endometritis | indication | ||
| Serratia Urinary Tract Infection | indication | ||
| E. Coli Peritonitis | indication | ||
| Staphylococcus Endometritis | indication | ||
| Inflammatory Disease of Female Pelvic Organs | indication | ||
| Klebsiella Endometritis | indication | ||
| Genitourinary Tract Infections | indication | ||
| Citrobacter Urinary Tract Infection | indication | ||
| Complicated Genitourinary Tract Infection | indication | ||
| Providencia Septicemia | indication | ||
| Pyrexia of unknown origin | off-label use | 7520000 | |
| Chronic purulent otitis media | off-label use | 38394007 | DOID:14247 |
| Cholangitis | off-label use | 82403002 | DOID:9446 |
| Infection of bone | off-label use | 111253001 | |
| Escherichia coli meningitis | off-label use | 192655005 | |
| Diverticulitis of gastrointestinal tract | off-label use | 271366000 | |
| Infectious disorder of joint | off-label use | 363162000 | |
| Abscess of brain | off-label use | 441806004 | |
| Pseudomonas Respiratory Tract Infection in Cystic Fibrosis | off-label use | ||
| Diabetic Foot Infection | off-label use | ||
| Pseudomonas Aeruginosa Meningitis | off-label use | ||
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Infectious mononucleosis | contraindication | 271558008 | DOID:8568 |
| Pseudomembranous enterocolitis | contraindication | 397683000 |
| Species | Use | Relation |
|---|---|---|
| Horses | Endometritis caused by beta-hemolytic streptococci | Indication |
| Product | Applicant | Ingredients |
|---|---|---|
| Ticillin | Zoetis Inc. | 1 |
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.79 | acidic |
| pKa2 | 3.39 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Bacterial penicillin-binding protein | Enzyme | INHIBITOR | CHEMBL | CHEMBL | |||||
| Penicillin-binding protein 1A | Enzyme | WOMBAT-PK |
| ID | Source |
|---|---|
| 4019948 | VUID |
| N0000148033 | NUI |
| D02241 | KEGG_DRUG |
| 29457-07-6 | SECONDARY_CAS_RN |
| 4018409 | VANDF |
| 4019948 | VANDF |
| C0040193 | UMLSCUI |
| CHEBI:9587 | CHEBI |
| XT8 | PDB_CHEM_ID |
| CHEMBL1449 | ChEMBL_ID |
| DB01607 | DRUGBANK_ID |
| CHEMBL1200855 | ChEMBL_ID |
| D013982 | MESH_DESCRIPTOR_UI |
| 36921 | PUBCHEM_CID |
| 10928 | IUPHAR_LIGAND_ID |
| 3406 | INN_ID |
| F93UJX4SWT | UNII |
| 10591 | RXNORM |
| 5581 | MMSL |
| d00121 | MMSL |
| 002708 | NDDF |
| 004838 | NDDF |
| 111119006 | SNOMEDCT_US |
| 1148001 | SNOMEDCT_US |
| 372577006 | SNOMEDCT_US |
None