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Details

Stereochemistry ABSOLUTE
Molecular Formula C38H52N6O7
Molecular Weight 704.8555
Optical Activity ( - )
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ATAZANAVIR

SMILES

COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C

InChI

InChIKey=AXRYRYVKAWYZBR-GASGPIRDSA-N
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

HIDE SMILES / InChI
Molecular Formula C38H52N6O7
Molecular Weight 704.8555
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
123738
Substance Class Chemical
Created
by admin
on Sat Dec 16 15:48:40 UTC 2023
Edited
by admin
on Sat Dec 16 15:48:40 UTC 2023
Record UNII
QZU4H47A3S
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ATAZANAVIR
HSDB   INN   MI   VANDF   WHO-DD  
INN  
Official Name English
atazanavir [INN]
Common Name English
CGP-73547
Code English
BMS-232632
Code English
2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
Systematic Name English
ATAZANAVIR [VANDF]
Common Name English
ATAZANAVIR [MI]
Common Name English
DIMETHYL (3S,8S,9S,12S)-9-BENZYL-3,12,DI-TERT-BUTYL-8-HYDROXY-4,11-DIOXO-6-(P-2-PYRIDYLBENZYL)-2,5,6,10,13-PENTAAZATETRADECANEDIOATE
Common Name English
ATAZANAVIR [HSDB]
Common Name English
Atazanavir [WHO-DD]
Common Name English
1,14-Dimethyl (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate
Systematic Name English
Classification Tree Code System Code
WHO-ATC J05AR15
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
WHO-VATC QJ05AE08
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
WHO-ESSENTIAL MEDICINES LIST 6.4.2.3
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
WHO-ATC J05AR23
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
NCI_THESAURUS C97366
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
LIVERTOX NBK547918
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
NDF-RT N0000000246
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
WHO-ATC J05AE08
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
NDF-RT N0000175889
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
Code System Code Type Description
PUBCHEM
148192
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
MESH
C413408
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
CAS
198904-31-3
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
DAILYMED
QZU4H47A3S
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
NDF-RT
N0000191269
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY UDP Glucuronosyltransferases Inhibitors [MoA]
WIKIPEDIA
ATAZANAVIR
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
EVMPD
SUB16398MIG
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
NCI_THESAURUS
C66872
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
CHEBI
37924
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
NDF-RT
N0000182141
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY Cytochrome P450 3A4 Inhibitors [MoA]
DRUG CENTRAL
254
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
NDF-RT
N0000187062
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY Cytochrome P450 2C8 Inhibitors [MoA]
INN
8181
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
DRUG BANK
DB01072
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
MERCK INDEX
m2119
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY Merck Index
LACTMED
Atazanavir
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
RXCUI
343047
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY RxNorm
HSDB
7339
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
EPA CompTox
DTXSID9048691
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
FDA UNII
QZU4H47A3S
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
ChEMBL
CHEMBL1163
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
SMS_ID
100000089517
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY
NDF-RT
N0000190114
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY Cytochrome P450 3A Inhibitors [MoA]
NDF-RT
N0000191272
Created by admin on Sat Dec 16 15:48:42 UTC 2023 , Edited by admin on Sat Dec 16 15:48:42 UTC 2023
PRIMARY UGT1A1 Inhibitors [MoA]
Related Record Type Details
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A3
METABOLIC ENZYME -> INHIBITOR
IC50
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> INHIBITOR
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> INHIBITOR
WEAK
IC50
CYTOCHROME P450 3A4
METABOLIC ENZYME -> INHIBITOR
COMPETITIVE INHIBITOR
Ki
CYTOCHROME P450 2C9
METABOLIC ENZYME -> INHIBITOR
COMPETITIVE INHIBITOR
Ki
CYTOCHROME P450 1A2
METABOLIC ENZYME -> INHIBITOR
COMPETITIVE INHIBITOR
Ki
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
OATP1B1
TRANSPORTER -> INHIBITOR
CYTOCHROME P450 3A5
METABOLIC ENZYME -> SUBSTRATE
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MAJOR
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1
TARGET ORGANISM->INHIBITOR
EC50
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A1
METABOLIC ENZYME -> INHIBITOR
IC50
Structure of ATAZANAVIR
EXCRETED UNCHANGED
FECAL
OATP-8
TRANSPORTER -> INHIBITOR
substrate used: Cholyl-glycylamido-fluorescein (CGamF)
Structure of ATAZANAVIR
EXCRETED UNCHANGED
URINE
Structure of ATAZANAVIR SULFATE
SALT/SOLVATE -> PARENT
Related Record Type Details
Structure of 3-METHYL-L-VALINE 2-((2S,3S)-2-HYDROXY-3-(((2S)-2-((METHOXYCARBONYL)AMINO)-3,3-DIMETHYL-1-OXOBUTYL)AMINO)-4-PHENYLBUTYL)-2-((4-(2-PYRIDINYL)PHENYL)METHYL)HYDRAZIDE
METABOLITE -> PARENT
Structure of N-(METHOXYCARBONYL)-3-METHYL-L-VALINE 2-((2S,3S)-3-(((2S)-2-AMINO-3,3-DIMETHYL-1-OXOBUTYL)AMINO)-2-HYDROXY-4-PHENYLBUTYL)-2-((4-(2-PYRIDINYL)PHENYL)METHYL)HYDRAZIDE
METABOLITE -> PARENT
Related Record Type Details
Structure of ATAZANAVIR
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Tmax PHARMACOKINETIC IN HEALTHY SUBJECTS

Biological Half-life PHARMACOKINETIC
Volume of Distribution PHARMACOKINETIC
NIH
NCATS
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