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| Stem definition | Drug id | CAS RN |
|---|---|---|
| calcium metabolism regulator, pharmaceutical aid | 1098 | 2809-21-4 |
| Dose | Unit | Route |
|---|---|---|
| 0.40 | g | O |
| 1.50 | g | P |
| 0.40 | g | O |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 50 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 97.07 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 5 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT3,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GSK3B,ITK,JAK1,JAK2,JAK3,MAP2K6,MAP3K14,MAP3K2,MAP3K21,MAP3K7,MAP4K1,MAPK10,MAPK7,MAPK9,NTRK1,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CD,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70 | 55 | |||
| kinase-selectivity-class | ACVR2B,AURKA,AXL,BMX,BRAF,CDK4,CDK9,DDR1,DYRK1B,EPHB4,ERBB2,GRK2,JAK2,MAP2K6,MAP3K14,MAPK7,PIK3CD,PIK3CG,PRKDC,STK33,SYK,TEK,TGFBR1,ZAP70 | 24 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Sept. 1, 1977 | FDA | PROCTER AND GAMBLE |
| 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 |
|---|---|---|---|---|---|---|
| Venous pressure jugular increased | 105.72 | 62.47 | 17 | 1874 | 583 | 90625973 |
| Carbuncle | 103.72 | 62.47 | 19 | 1872 | 1417 | 90625139 |
| Monoclonal immunoglobulin present | 96.30 | 62.47 | 19 | 1872 | 2105 | 90624451 |
| Kyphosis | 96.13 | 62.47 | 20 | 1871 | 2888 | 90623668 |
| Hypothalamo-pituitary disorder | 95.19 | 62.47 | 19 | 1872 | 2233 | 90624323 |
| Wrist deformity | 88.31 | 62.47 | 19 | 1872 | 3219 | 90623337 |
| Body height decreased | 86.01 | 62.47 | 24 | 1867 | 11925 | 90614631 |
| Atypical femur fracture | 85.40 | 62.47 | 21 | 1870 | 6400 | 90620156 |
| Osteoporosis | 84.97 | 62.47 | 41 | 1850 | 96490 | 90530066 |
| Rectal prolapse | 83.16 | 62.47 | 17 | 1874 | 2250 | 90624306 |
| Hepatic steatosis | 77.18 | 62.47 | 29 | 1862 | 36916 | 90589640 |
| Overweight | 76.85 | 62.47 | 19 | 1872 | 5915 | 90620641 |
| Fibrosis | 76.80 | 62.47 | 19 | 1872 | 5933 | 90620623 |
| Bundle branch block left | 71.49 | 62.47 | 19 | 1872 | 7866 | 90618690 |
| Dyslipidaemia | 71.36 | 62.47 | 20 | 1871 | 10087 | 90616469 |
| Nephropathy | 68.52 | 62.47 | 19 | 1872 | 9216 | 90617340 |
| Arthritis | 63.86 | 62.47 | 41 | 1850 | 167274 | 90459282 |
None
| 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 |
|---|---|---|---|---|---|---|
| Carbuncle | 106.73 | 61.48 | 19 | 1908 | 1448 | 110585924 |
| Atypical femur fracture | 105.86 | 61.48 | 24 | 1903 | 6195 | 110581177 |
| Osteoporosis | 99.38 | 61.48 | 42 | 1885 | 87110 | 110500262 |
| Monoclonal immunoglobulin present | 96.32 | 61.48 | 19 | 1908 | 2521 | 110584851 |
| Venous pressure jugular increased | 94.98 | 61.48 | 17 | 1910 | 1335 | 110586037 |
| Hypothalamo-pituitary disorder | 94.16 | 61.48 | 19 | 1908 | 2827 | 110584545 |
| Kyphosis | 92.02 | 61.48 | 19 | 1908 | 3168 | 110584204 |
| Wrist deformity | 92.01 | 61.48 | 19 | 1908 | 3170 | 110584202 |
| Rectal prolapse | 84.13 | 61.48 | 17 | 1910 | 2546 | 110584826 |
| Body height decreased | 83.55 | 61.48 | 22 | 1905 | 10541 | 110576831 |
| Overweight | 78.64 | 61.48 | 19 | 1908 | 6445 | 110580927 |
| Fibrosis | 75.48 | 61.48 | 19 | 1908 | 7623 | 110579749 |
| Hepatic steatosis | 70.87 | 61.48 | 28 | 1899 | 48803 | 110538569 |
| Bundle branch block left | 65.64 | 61.48 | 19 | 1908 | 12869 | 110574503 |
| Nephropathy | 64.81 | 61.48 | 19 | 1908 | 13448 | 110573924 |
| Arthritis | 62.75 | 61.48 | 38 | 1889 | 167548 | 110419824 |
| Dyslipidaemia | 61.62 | 61.48 | 19 | 1908 | 15946 | 110571426 |
| Bone density decreased | 61.53 | 61.48 | 19 | 1908 | 16023 | 110571349 |
None
| Source | Code | Description |
|---|---|---|
| ATC | M05BA01 | MUSCULO-SKELETAL SYSTEM DRUGS FOR TREATMENT OF BONE DISEASES DRUGS AFFECTING BONE STRUCTURE AND MINERALIZATION Bisphosphonates |
| ATC | M05BB01 | MUSCULO-SKELETAL SYSTEM DRUGS FOR TREATMENT OF BONE DISEASES DRUGS AFFECTING BONE STRUCTURE AND MINERALIZATION Bisphosphonates, combinations |
| FDA CS | M0006519 | Diphosphonates |
| FDA EPC | N0000175579 | Bisphosphonate |
| MeSH PA | D050071 | Bone Density Conservation Agents |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
| CHEBI has role | CHEBI:38161 | chelator |
| CHEBI has role | CHEBI:50646 | bone density conservation agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Osteitis deformans | indication | 2089002 | DOID:5408 |
| Humoral hypercalcemia of malignancy | indication | 47709007 | |
| Heterotopic ossification | indication | 128491006 | |
| Prevention of Glucocorticoid-Induced Osteoporosis | off-label use | ||
| Gastritis | contraindication | 4556007 | DOID:4029 |
| Hypocalcemia | contraindication | 5291005 | |
| Peptic ulcer | contraindication | 13200003 | DOID:750 |
| Esophagitis | contraindication | 16761005 | DOID:11963 |
| Hyperphosphatemia | contraindication | 20165001 | DOID:0050459 |
| Swallowing painful | contraindication | 30233002 | |
| Ulcer of esophagus | contraindication | 30811009 | |
| Vitamin D deficiency | contraindication | 34713006 | |
| Infectious disease | contraindication | 40733004 | |
| Dysphagia | contraindication | 40739000 | |
| Periodontitis | contraindication | 41565005 | DOID:824 |
| Enterocolitis | contraindication | 43752006 | |
| Achalasia of esophagus | contraindication | 45564002 | DOID:9164 |
| Stricture of esophagus | contraindication | 63305008 | |
| Blood coagulation disorder | contraindication | 64779008 | DOID:1247 |
| Duodenitis | contraindication | 72007001 | DOID:8643 |
| Heart failure | contraindication | 84114007 | DOID:6000 |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Fracture of bone | contraindication | 125605004 | |
| Asthma | contraindication | 195967001 | DOID:2841 |
| Esophageal dysmotility | contraindication | 266434009 | DOID:9192 |
| Anemia | contraindication | 271737000 | DOID:2355 |
| Primary malignant neoplasm | contraindication | 372087000 | |
| Aseptic necrosis of bone of jaw | contraindication | 441809006 | |
| Invasive Dental Procedure | contraindication |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 1.29 | acidic |
| pKa2 | 5.36 | acidic |
| pKa3 | 6.35 | acidic |
| pKa4 | 10.42 | acidic |
| pKa5 | 12.86 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Type IV secretion-like conjugative transfer relaxase protein TraI | Enzyme | Ki | 8.52 | CHEMBL |
| ID | Source |
|---|---|
| N0000007216 | NUI |
| D00314 | KEGG_DRUG |
| 7414-83-7 | SECONDARY_CAS_RN |
| 4018878 | VANDF |
| 4019753 | VANDF |
| C0015121 | UMLSCUI |
| CHEBI:4907 | CHEBI |
| 911 | PDB_CHEM_ID |
| CHEMBL871 | ChEMBL_ID |
| DB01077 | DRUGBANK_ID |
| CHEMBL1201042 | ChEMBL_ID |
| D012968 | MESH_DESCRIPTOR_UI |
| 3305 | PUBCHEM_CID |
| 7184 | IUPHAR_LIGAND_ID |
| 2758 | INN_ID |
| M2F465ROXU | UNII |
| 1356715 | RXNORM |
| 4706 | MMSL |
| 81273 | MMSL |
| d00599 | MMSL |
| 002143 | NDDF |
| 004883 | NDDF |
| 372908005 | SNOMEDCT_US |
| 387581008 | SNOMEDCT_US |
| 420702005 | SNOMEDCT_US |
| 96284009 | SNOMEDCT_US |
None