
IUPAC name
(1,3-thiazol-5-yl)methyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
SMILES
CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1
Compound class
Anti-HIV Agents; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP3A Inhibitors; CYP2D6 Inducers; CYP2D6 Inducers (strong);
Therapeutic area
Cobicistat is a CYP3A inhibitor indicated to increase systemic exposure of atazanavir or darunavir (once daily dosing regimen) in combination with other antiretroviral agents in the treatment of HIV-1 infection. It is not interchangeable with ritonavir to increase systemic exposure of darunavir 600 mg twice daily, fosamprenavir, saquinavir, or tipranavir due to lack of exposure data. The use of cobicistat is not recommended with darunavir 600 mg twice daily, fosamprenavir, saquinavir or tipranavir. Complex or unknown mechanisms of drug interactions preclude extrapolation of ritonavir drug interactions to certain cobicistat interactions. Cobicistat and ritonavir when administered with either atazanavir or darunavir may result in different drug interactions when used with concomitant medications.
Common name
Cobicistat
IUPAC name
(1,3-thiazol-5-yl)methyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
SMILES
CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1
INCHI
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
FORMULA
C40H53N7O5S2

Common name
Cobicistat
IUPAC name
(1,3-thiazol-5-yl)methyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
Molecular weight
776.023
clogP
7.629
clogS
-9.071
HBond Acceptor
8
HBond Donor
3
Total Polar Surface Area
194.5
Number of Rings
5
Rotatable Bond
21
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00005 | benzene |
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c1ccccc1 | 0.2824 |
FDBF00007 | propane |
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C(C)C | 0.2412 |
FDBF00086 | hexane |
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CCCCCC | 0.0151 |
FDBF00193 | propylbenzene |
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C(c1ccccc1)CC | 0.0186 |
FDBF00484 | morpholine |
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O1CCNCC1 | 0.0082 |
FDBF00866 | methyl N-isopropylcarbamate |
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O(C(=O)NC(C)C)C | 0.0007 |
FDBF01138 | phenethylcarbamic acid |
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O=C(O)NCCc1ccccc1 | 0.0017 |
FDBF01147 | N-phenethylacetamide |
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C(CNC(=O)C)c1ccccc1 | 0.0024 |
FDBF01994 | N-butylacetamide |
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CCCCNC(=O)C | 0.0014 |
FDBF04047 | N-[(1R)-1-methylpropyl]formamide |
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C(C(NC=O)C)C | 0.0003 |