
IUPAC name
methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N'-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate
SMILES
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Compound class
Anti-HIV Agents; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
Used in combination with other antiretroviral agents for the treatment of HIV-1 infection, as well as postexposure prophylaxis of HIV infection in individuals who have had occupational or nonoccupational exposure to potentially infectious body fluids of a person known to be infected with HIV when that exposure represents a substantial risk for HIV transmission.
Common name
Atazanavir
IUPAC name
methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N'-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate
SMILES
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
INCHI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
FORMULA
C38H52N6O7

Common name
Atazanavir
IUPAC name
methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N'-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate
Molecular weight
704.855
clogP
4.112
clogS
-7.488
HBond Acceptor
9
HBond Donor
5
Total Polar Surface Area
171.22
Number of Rings
3
Rotatable Bond
18
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00027 | N-methylacetamide |
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N(C(=O)C)C | 0.0175 |
FDBF00692 | methyl carbamate |
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O(C(=O)N)C | 0.0117 |
FDBF01131 | methyl N-methylcarbamate |
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O(C(=O)NC)C | 0.0048 |
FDBF01137 | 3-phenylpropan-1-ol |
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c1(ccccc1)CCCO | 0.0027 |
FDBF02370 | methyl N-(2,2-dimethylpropyl)carbamate |
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O(C(=O)NCC(C)(C)C)C | 0.0003 |
FDBF02374 | N'-methylacetohydrazide |
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N(NC(=O)C)C | 0.0003 |
FDBF02375 | N-(benzylamino)formamide |
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C(c1ccccc1)NNC=O | 0.0007 |
FDBF02381 | N-[benzyl(methyl)amino]formamide |
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C(c1ccccc1)N(NC=O)C | 0.0003 |
FDBF02383 | N',3,3-trimethylbutanehydrazide |
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CNNC(=O)CC(C)(C)C | 0.0003 |
FDBF02385 | (2R)-1-(methylamino)propan-2-ol |
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CNCC(O)C | 0.0007 |