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| Stem definition | Drug id | CAS RN |
|---|---|---|
| antibiotics, cefalosporanic acid derivatives | 542 | 61270-58-4 |
| Dose | Unit | Route |
|---|---|---|
| 1 | g | P |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 99 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 30.78 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Vd (Volume of distribution) | 0.14 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.38 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.02 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 5.10 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 100 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -2.633 | High | 0.80 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.385 | High | 0.80 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.098 | 10^-6 cm/s | High | 0.80 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1.426 | uL/min/10^6 cells | High | 0.80 |
| dppb | Dog plasma protein binding (% unbound) | 52.590 | % | High | 0.80 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 53.050 | % | High | 0.80 |
| herg | hERG pIC50 | 4.613 | pIC50 | High | 0.80 |
| hh-clint | Human hepatocyte intrinsic clearance | 2.113 | uL/min/10^6 cells | High | 0.80 |
| hlm-clint | Human liver microsomal intrinsic clearance | 4.436 | uL/min/mg protein | High | 0.80 |
| hppb | Human plasma protein binding (% unbound) | 32.830 | % | High | 0.80 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,ERBB2,GRK2,GRK3,GSK3B,ITK,JAK2,JAK3,MAP2K6,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PIK3CB,PIM2,PRKDC,SIK2,STK33,SYK,TEK,TTK,ZAP70 | 38 | |||
| kinase-selectivity-class | AXL,BRAF,CDK9,DYRK1B,EIF2AK3,EPHB4,ERBB2,GRK2,JAK2,MAP2K6,MAPK7,PRKDC,STK33,TEK,TGFBR1 | 15 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.151 | High | 0.80 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 3.266 | High | 0.80 | |
| mppb | Mouse plasma protein binding (% unbound) | 49.370 | High | 0.80 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.186 | High | 0.80 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 30.190 | % | High | 0.80 |
| rh-clint | Rat hepatocyte intrinsic clearance | 1.327 | uL/min/10^6 cells | High | 0.80 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 85.740 | % | High | 0.80 |
| rppb | Rat plasma protein binding (% unbound) | 20.900 | % | High | 0.80 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 926.830 | uM | High | 0.80 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA | GLAXOSMITHKLINE |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | J01DC06 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIBACTERIALS FOR SYSTEMIC USE OTHER BETA-LACTAM ANTIBACTERIALS Second-generation cephalosporins |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:36047 | antibacterial drug |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000900 | Anti-Bacterial Agents |
| 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 | |
| Streptococcal septicemia | indication | 29577008 | |
| Pneumonia due to Streptococcus | indication | 34020007 | |
| Lower respiratory tract infection | indication | 50417007 | |
| Pneumonia due to Escherichia coli | indication | 51530003 | |
| Klebsiella cystitis | indication | 60867007 | |
| Urinary tract infectious disease | indication | 68566005 | |
| Haemophilus influenzae pneumonia | indication | 70036007 | |
| Infection of bone | indication | 111253001 | |
| Bacterial infection due to Klebsiella pneumoniae | indication | 186435004 | |
| Pneumonia | indication | 233604007 | DOID:552 |
| Escherichia coli urinary tract infection | indication | 301011002 | |
| Proteus urinary tract infection | indication | 301012009 | |
| Streptococcus pyogenes infection | indication | 302809008 | |
| Infectious disorder of joint | indication | 363162000 | |
| Infection due to Staphylococcus aureus | indication | 406602003 | |
| Osteomyelitis due to Staphylococcus aureus | indication | 428783003 | |
| Skin and Skin Structure Streptococcus Agalactiae Infection | indication | ||
| Morganella Morganii Urinary Tract Infection | indication | ||
| Staphylococcus Epidermidis Skin and Skin Structure Infection | indication | ||
| Prosthetic Arthroplasty Infection Prevention | indication | ||
| Providencia Urinary Tract Infection | indication | ||
| Prevention of Perioperative Infection | indication |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.63 | acidic |
| pKa2 | 11.72 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 4 | GPCR | IC50 | 4.24 | WOMBAT-PK | |||||
| Matrix metalloproteinase-9 | Enzyme | IC50 | 5.04 | WOMBAT-PK | |||||
| Prostaglandin G/H synthase 2 | Enzyme | IC50 | 4.48 | WOMBAT-PK | |||||
| Bacterial penicillin-binding protein | Enzyme | INHIBITOR | CHEMBL | CHEMBL | |||||
| Penicillin-binding protein 1A | Enzyme | WOMBAT-PK |
| ID | Source |
|---|---|
| 4019661 | VUID |
| N0000147753 | NUI |
| D00912 | KEGG_DRUG |
| 2183 | RXNORM |
| C0007551 | UMLSCUI |
| CHEBI:3491 | CHEBI |
| CHEMBL1601 | ChEMBL_ID |
| CHEMBL1201005 | ChEMBL_ID |
| D015790 | MESH_DESCRIPTOR_UI |
| DB01328 | DRUGBANK_ID |
| 12217 | IUPHAR_LIGAND_ID |
| 4479 | INN_ID |
| 61270-78-8 | SECONDARY_CAS_RN |
| 6532B86WFG | UNII |
| 43594 | PUBCHEM_CID |
| 1008 | MMSL |
| 1887 | MMSL |
| 4376 | MMSL |
| d00063 | MMSL |
| 35343004 | SNOMEDCT_US |
| 370353006 | SNOMEDCT_US |
| 58343005 | SNOMEDCT_US |
| 4018011 | VANDF |
| 4019661 | VANDF |
| 002732 | NDDF |
| 004848 | NDDF |
None