UCSF

ZINC03941496

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 51 No

Popular Name: Reyataz Reyataz

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CAS Numbers: 198904-31-3 , 229975-97-7

Other Names:

(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide

(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-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER

vir

198904-31-3

198904-31-3; Atazanavir (INN); D07471; Reyataz (TN)

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)-, dimethyl ester, (3S,8S,9S,12S)-

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)-, dimethyl ester, (3S,8S,9S,12S)-, sulfate (1:1) (salt); 2,5,6,10,13-Pentaazatetradecanedioic acid, 3-12-bis(1,1

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)-, dimethyl ester, (3S,8S,9S,12S)-; 2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydr

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)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-

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)-

229975-97-7; Atazanavir sulfate (JAN/USAN); D01276; Reyataz (TN)

2aqu

AC1L3WMH

Atazanavir

Atazanavir (BAN

Atazanavir (BAN); Atazanavir Sulfate (FDA

Atazanavir (INN)

Atazanavir Sulfate

Atazanavir sulfate;Atazanavir sulphate;ATV;ATZ;BMS-232632

Atazanavir [INN:BAN]

atazanavir; atazanavirum

atazanavirum

ATV

ATZ

BMS 232632

BMS-232632

BMS-232632-05

CGP 73547

CGP-73547

CGP-73547; BMS-232632-05

CHEBI:37924

CHEMBL1163

CID148192

D07471

DAP000706

DB01072

dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate

DNC000332

DR7

HMS2089P22

HSDB 7339

INN); Atazanavir Sulfate (FDA

Latazanavir

LS-183909

LS-187373

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE

MolPort-003-986-575

Reyataz (TN)

Reyataz(TM) (*1:1 sulfate*)

Reyataz, BMS-232632, Atazanavir

S1457_Selleck

TL8001639

UNII-QZU4H47A3S

USAN)

Zrivada

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.97 -4.79 -23.74 5 13 0 171 704.869 18 ↓
Lo Low (pH 4.5-6) 7.97 -4.66 -44.55 6 13 1 172 705.877 18 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.27e-03 g/l DrugBank-approved
Patent Database Links EP1519192; EP1542012; EP1656951; EP1785145; EP1800681; EP1880715; EP1930324; US2005020548; US2005075326; US2005075331; US2005131017; US2005131042; US2005131216; US2005148623; US2005159469; US2005256202; US2007190067; US2007197646; US2007207222; US20072192 ChEBI
UniProt Database Links POL_HV190; POL_HV192; POL_HV193; POL_HV196; POL_HV197; POL_HV19N; POL_HV1A2; POL_HV1AN; POL_HV1B1; POL_HV1B5; POL_HV1B9; POL_HV1BR; POL_HV1C4; POL_HV1EL; POL_HV1ET; POL_HV1H2; POL_HV1J3; POL_HV1JR; POL_HV1LW; POL_HV1M2; POL_HV1MA; POL_HV1MN; POL_HV1MP; PO ChEBI
Patent Database Links US2008261978; US2008293711; WO2007124383 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 26 0.21 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 0 0.00 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 95 0.19 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 70 0.20 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 93 0.19 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 93 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.24 0.26 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 26 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.24 0.26 Binding ≤ 10μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 26 0.21 Binding ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 25 0.21 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1.3 0.24 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 100 0.19 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 25 0.21 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )