Stem definition | Drug id | CAS RN |
---|---|---|
HIV protease inhibitors | 1437 | 150378-17-9 |
Dose | Unit | Route |
---|---|---|
2.40 | g | O |
Property | Value | Reference |
---|---|---|
BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Benet LZ, Broccatelli F, Oprea TI |
S (Water solubility) | 0.02 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
MRTD (Maximum Recommended Therapeutic Daily Dose) | 27.21 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
BA (Bioavailability) | 65 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
Vd (Volume of distribution) | 0.82 L/kg | Lombardo F, Berellini G, Obach RS |
CL (Clearance) | 18 mL/min/kg | Lombardo F, Berellini G, Obach RS |
fu (Fraction unbound in plasma) | 0.36 % | Lombardo F, Berellini G, Obach RS |
t_half (Half-life) | 1 hours | Lombardo F, Berellini G, Obach RS |
Date | Agency | Company | Orphan |
---|---|---|---|
March 13, 1996 | FDA | MERCK SHARP DOHME |
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 |
---|---|---|---|---|---|---|
Viral mutation identified | 203.06 | 51.47 | 32 | 626 | 1597 | 50602869 |
Drug resistance | 134.58 | 51.47 | 34 | 624 | 18955 | 50585511 |
Virologic failure | 84.24 | 51.47 | 15 | 643 | 1549 | 50602917 |
Pathogen resistance | 75.73 | 51.47 | 17 | 641 | 5672 | 50598794 |
Nephrolithiasis | 52.79 | 51.47 | 19 | 639 | 34674 | 50569792 |
Pregnancy | 51.85 | 51.47 | 18 | 640 | 29559 | 50574907 |
Exposure during pregnancy | 51.82 | 51.47 | 27 | 631 | 120988 | 50483478 |
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 |
---|---|---|---|---|---|---|
Lipodystrophy acquired | 839.08 | 44.08 | 153 | 2161 | 2941 | 29569272 |
Mitochondrial toxicity | 710.34 | 44.08 | 128 | 2186 | 2283 | 29569930 |
Eyelid ptosis | 612.50 | 44.08 | 128 | 2186 | 5058 | 29567155 |
Diplopia | 485.64 | 44.08 | 127 | 2187 | 13391 | 29558822 |
Progressive external ophthalmoplegia | 394.20 | 44.08 | 71 | 2243 | 1246 | 29570967 |
Ophthalmoplegia | 133.20 | 44.08 | 30 | 2284 | 1652 | 29570561 |
Blood lactic acid increased | 105.04 | 44.08 | 32 | 2282 | 5734 | 29566479 |
Dysphagia | 97.87 | 44.08 | 58 | 2256 | 54868 | 29517345 |
Virologic failure | 88.66 | 44.08 | 24 | 2290 | 2823 | 29569390 |
Hypertriglyceridaemia | 77.21 | 44.08 | 27 | 2287 | 7448 | 29564765 |
Lipoatrophy | 74.66 | 44.08 | 15 | 2299 | 474 | 29571739 |
Pathogen resistance | 67.59 | 44.08 | 25 | 2289 | 8091 | 29564122 |
Viral mutation identified | 59.24 | 44.08 | 17 | 2297 | 2471 | 29569742 |
Multiple-drug resistance | 55.77 | 44.08 | 18 | 2296 | 3882 | 29568331 |
Dyslipidaemia | 51.67 | 44.08 | 19 | 2295 | 6042 | 29566171 |
Nephrolithiasis | 48.27 | 44.08 | 28 | 2286 | 25306 | 29546907 |
Foetal exposure during pregnancy | 48.07 | 44.08 | 31 | 2283 | 33836 | 29538377 |
Mitochondrial myopathy | 48.05 | 44.08 | 9 | 2305 | 195 | 29572018 |
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 |
---|---|---|---|---|---|---|
Lipodystrophy acquired | 886.97 | 41.53 | 151 | 2429 | 3876 | 64492276 |
Mitochondrial toxicity | 773.86 | 41.53 | 127 | 2453 | 2579 | 64493573 |
Eyelid ptosis | 614.30 | 41.53 | 127 | 2453 | 9398 | 64486754 |
Diplopia | 478.92 | 41.53 | 126 | 2454 | 26639 | 64469513 |
Progressive external ophthalmoplegia | 441.14 | 41.53 | 71 | 2509 | 1256 | 64494896 |
Viral mutation identified | 211.50 | 41.53 | 44 | 2536 | 3302 | 64492850 |
Drug resistance | 141.36 | 41.53 | 53 | 2527 | 35049 | 64461103 |
Virologic failure | 137.03 | 41.53 | 31 | 2549 | 3435 | 64492717 |
Ophthalmoplegia | 133.44 | 41.53 | 29 | 2551 | 2673 | 64493479 |
Pathogen resistance | 105.85 | 41.53 | 33 | 2547 | 12510 | 64483642 |
Dysphagia | 98.11 | 41.53 | 58 | 2522 | 106754 | 64389398 |
Lipoatrophy | 93.42 | 41.53 | 17 | 2563 | 628 | 64495524 |
Multiple-drug resistance | 89.52 | 41.53 | 25 | 2555 | 6477 | 64489675 |
Nephrolithiasis | 87.26 | 41.53 | 40 | 2540 | 43643 | 64452509 |
Dyslipidaemia | 68.36 | 41.53 | 22 | 2558 | 9220 | 64486932 |
Immune reconstitution inflammatory syndrome | 58.12 | 41.53 | 21 | 2559 | 12449 | 64483703 |
Blood lactic acid increased | 57.94 | 41.53 | 20 | 2560 | 10381 | 64485771 |
Mitochondrial myopathy | 50.94 | 41.53 | 9 | 2571 | 280 | 64495872 |
Osteonecrosis | 50.59 | 41.53 | 24 | 2556 | 28205 | 64467947 |
Pinealoblastoma | 47.49 | 41.53 | 7 | 2573 | 66 | 64496086 |
Foetal exposure during pregnancy | 42.92 | 41.53 | 13 | 2567 | 4463 | 64491689 |
None
Source | Code | Description |
---|---|---|
ATC | J05AE02 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIVIRALS FOR SYSTEMIC USE DIRECT ACTING ANTIVIRALS Protease inhibitors |
CHEBI has role | CHEBI:35660 | HIV protease inhibitors |
MeSH PA | D019380 | Anti-HIV Agents |
MeSH PA | D000890 | Anti-Infective Agents |
MeSH PA | D044966 | Anti-Retroviral Agents |
MeSH PA | D000998 | Antiviral Agents |
MeSH PA | D004791 | Enzyme Inhibitors |
MeSH PA | D017320 | HIV Protease Inhibitors |
MeSH PA | D011480 | Protease Inhibitors |
MeSH PA | D000084762 | Viral Protease Inhibitors |
Disease | Relation | SNOMED_ID | DOID |
---|---|---|---|
Human immunodeficiency virus infection | indication | 86406008 | DOID:526 |
Prevention of HIV Infection after Exposure | off-label use | ||
Pyuria | contraindication | 4800001 | DOID:1439 |
Hypercholesterolemia | contraindication | 13644009 | |
Hyperbilirubinemia | contraindication | 14783006 | DOID:2741 |
Cirrhosis of liver | contraindication | 19943007 | DOID:5082 |
Blood in urine | contraindication | 34436003 | |
Hemolytic anemia | contraindication | 61261009 | DOID:583 |
Diabetes mellitus | contraindication | 73211009 | DOID:9351 |
Hyperglycemia | contraindication | 80394007 | DOID:4195 |
Hemophilia | contraindication | 90935002 | |
Kidney stone | contraindication | 95570007 | |
Liver function tests abnormal | contraindication | 166603001 | |
Disease of liver | contraindication | 235856003 | DOID:409 |
Hypertriglyceridemia | contraindication | 302870006 | |
Breastfeeding (mother) | contraindication | 413712001 |
None
None
Dissociation level | Dissociation constant | Type (acidic/basic) |
---|---|---|
pKa1 | 9.82 | acidic |
pKa2 | 12.01 | acidic |
pKa3 | 6.96 | Basic |
pKa4 | 3.56 | Basic |
pKa5 | 2.83 | Basic |
None
None
Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
---|---|---|---|---|---|---|---|---|---|
Thromboxane-A synthase | Enzyme | IC50 | 5.73 | DRUG MATRIX | |||||
Substance-K receptor | GPCR | Ki | 5.77 | DRUG MATRIX | |||||
Multidrug and toxin extrusion protein 1 | Transporter | IC50 | 5.77 | CHEMBL | |||||
Multidrug and toxin extrusion protein 2 | Transporter | IC50 | 5.11 | CHEMBL | |||||
Cytochrome P450 3A4 | Enzyme | IC50 | 6.40 | DRUG MATRIX | |||||
Pol polyprotein | Enzyme | INHIBITOR | Ki | 10.15 | CHEMBL | CHEMBL | |||
Gag-Pol polyprotein | Polyprotein | IC50 | 9.22 | WOMBAT-PK | |||||
Protease | Enzyme | Ki | 8.48 | CHEMBL | |||||
Protease | Enzyme | Ki | 9.27 | CHEMBL | |||||
Protease | Unclassified | Ki | 9.06 | CHEMBL | |||||
Protease | Unclassified | Ki | 9.42 | CHEMBL |
ID | Source |
---|---|
4024026 | VUID |
N0000022031 | NUI |
D00897 | KEGG_DRUG |
157810-81-6 | SECONDARY_CAS_RN |
4020965 | VANDF |
4024026 | VANDF |
C0376637 | UMLSCUI |
CHEBI:44032 | CHEBI |
MK1 | PDB_CHEM_ID |
CHEMBL115 | ChEMBL_ID |
CHEMBL1735 | ChEMBL_ID |
D019469 | MESH_DESCRIPTOR_UI |
DB00224 | DRUGBANK_ID |
5W6YA9PKKH | UNII |
5362440 | PUBCHEM_CID |
114289 | RXNORM |
4875 | MMSL |
6513 | MMSL |
d03985 | MMSL |
005733 | NDDF |
005734 | NDDF |
108695003 | SNOMEDCT_US |
108696002 | SNOMEDCT_US |
372529006 | SNOMEDCT_US |
180683-37-8 | SECONDARY_CAS_RN |
Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
---|---|---|---|---|---|---|---|---|
CRIXIVAN | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0006-0570 | CAPSULE | 100 mg | ORAL | NDA | 28 sections |
CRIXIVAN | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0006-0571 | CAPSULE | 200 mg | ORAL | NDA | 28 sections |
CRIXIVAN | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0006-0573 | CAPSULE | 400 mg | ORAL | NDA | 28 sections |
CRIXIVAN | HUMAN PRESCRIPTION DRUG LABEL | 1 | 16590-064 | CAPSULE | 400 mg | ORAL | NDA | 28 sections |
CRIXIVAN | HUMAN PRESCRIPTION DRUG LABEL | 1 | 21695-366 | CAPSULE | 400 mg | ORAL | NDA | 27 sections |
CRIXIVAN | HUMAN PRESCRIPTION DRUG LABEL | 1 | 53808-0661 | CAPSULE | 400 mg | ORAL | NDA | 27 sections |