Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00597
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| Drug Name |
Etravirine
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| Synonyms |
4-((6-amino-5-bromo-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethyl-benzonitrile; 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE; 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile; 65B; DAPY deriv; Diaminopyrimidine deriv; ETR; Etravirine (JAN/USAN/INN); Intelence; Intelence (TN); Intelence(TM); R 165335; R-165335; R165335; R165335-TMC125; TMC 125; TMC-125; TMC-125/R-165335; TMC125
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| Drug Type |
Small molecular drug
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| Indication | Human immunodeficiency virus infection [ICD11:1C62.Z] | Approved | [1] | |||
| Structure |
|
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| 3D MOL | 2D MOL | |||||
| Formula |
C20H15BrN6O
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| Canonical SMILES |
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
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| InChI |
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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| InChIKey |
PYGWGZALEOIKDF-UHFFFAOYSA-N
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| CAS Number |
CAS 269055-15-4
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| Pharmaceutical Properties | Molecular Weight | 435.3 | Topological Polar Surface Area | 121 | ||
| Heavy Atom Count | 28 | Rotatable Bond Count | 4 | |||
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 7 | |||
| XLogP |
4.5
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| PubChem CID | ||||||
| PubChem SID |
10261828
,103268452
,103999716
,113457302
,118844113
,12015430
,125346599
,126617154
,126632876
,126665857
,131308179
,134224563
,134338670
,135171617
,135611140
,135693135
,136946574
,136980023
,137006543
,139263775
,143497676
,144115317
,14856802
,152035774
,152234808
,152258935
,160647779
,160658773
,160968275
,162009794
,162011438
,162200353
,162849709
,163894003
,164831834
,170483270
,170503235
,33514683
,47206062
,50755335
,57397726
,58108352
,642445
,7885445
,832707
,92765305
,92765307
,93375510
,93619697
,99443662
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| ChEBI ID |
CHEBI:63589
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | MRP3 | Transporter Info | Multidrug resistance-associated protein 3 | Substrate | [2] | |
| References | ||||||
| 1 | Etravirine was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Interaction potential of etravirine with drug transporters assessed in vitro. Antimicrob Agents Chemother. 2011 Mar;55(3):1282-4. | |||||
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