UCSF

ZINC22448696

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 45 No

Popular Name: Indinavir Indinavir

Find On: PubMed — Wikipedia — Google

CAS Numbers: 150378-17-9 , 157810-81-6 , 180683-37-8

Other Names:

(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide

(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide; C36H47N5O4; Compound J; D-erythro-Pentonamide, 2,3,5-trideoxy-N-(

(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(alphaR,gammaS,2S)-alpha-Benzyl-2-(tert-butylcarbamoyl)-gamma-hydroxy-N-((1S,2R)-2-hydroxy-1-indanyl)-4-(3-pyridylmethyl)-1-piperazinevaleramide monohydrate; C36H47N5O4; D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-((

(alphaR,gammaS,2S)-alpha-Benzyl-2-(tert-butylcarbamoyl)-gamma-hydroxy-N-((1S,2R)-2-hydroxy-1-indanyl)-4-(3-pyridylmethyl)-1-piperazinevaleramide sulfate (1:1) (salt); C36H47N5O4.H2O4S; CRIXIVAN; D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro

vir

150378-17-9

150378-17-9; C07051; Indinavir

157810-81-6

157810-81-6 (sulfate (1:1) (salt))

157810-81-6; C08089; Indinavir sulfate

157810-81-6; Crixivan (TN); D00897; Indinavir sulfate (USAN)

166746-42-5

180683-37-8; D03833; Indinavir (USAN); Indinavir hydrate

1c6y

1hsg

1hsh

1k6c

1sdt

1sdu

1sdv

1sgu

216884-06-9

2avo

2avs

2avv

2bpx

AC-20034

AC1L1U7I

AKOS000280989

BIDD:GT0378

BIDD:PXR0141

C07051

C36H47N5O4

CHEBI:44029; CHEBI:5898

CHEBI:44032

Compound J

Compound J;Indinavir sulfate;Indinavir sulphate

CPD000469161; Indinavir Sulfate; SAM001246588

CPD000469161; INDINAVIR SULPHATE; 157810-81-6

CPD000469161; INDINAVIR SULPHATE; SAM001246588

Crixivan

Crixivan (TM)

Crixivan (TN); D02861; Indinavir sulfate ethanolate (JAN)

D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-

D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R),5(S))-

DAP000168

DB00224

FDA)

IDV

Indinavir (*1:1 Sulfate salt*)

Indinavir (BAN

Indinavir (sulfate)

Indinavir Sulfate

Indinavir Sulfate (FDA

Indinavir [USAN]

Indinavir, Sulfate (1:1)

INN

L 735524

L-735 524

L-735,524

L-735524

L-735524; MK-639

LS-173382

LS-189896

MFCD00866938

MK-639

MolPort-000-883-804

N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE

NCGC00159460-02

NSC697197

Propolis & 4-Hydroxy-N-(2-hydroxy-2,3-dihydro-1H-1-indanyl)-N'-(1,1-dimethylethyl)-2-phenylmethyl-5-[4-(3-pyridylmethyl)-1-piperzinyl]hexanediamide

Propolis+Indinavir

RS-253

UNII-9MG78X43ZT

USAN

USAN)

USAN); Indinavir sulfate (FDA

USAN); Indinavir Sulfate (USP

USP)

USP); Indinavir (BAN

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) 2.51 6.19 -23.76 4 9 0 118 613.803 12 ↓
Mid Mid (pH 6-8) 2.51 8.52 -69.54 5 9 1 119 614.811 12 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.82e-02 g/l DrugBank-approved
Indications antiviral KeyOrganics Bioactives
Patent Database Links EP0878194; EP1013276; EP1112741; EP1125936; EP1180513; EP1182195; EP1186604; EP1219605; EP1295874; EP1295879; EP1359147; EP1438962; EP1519192; EP1542012; EP1571146; EP1656951; EP1676551; EP1686113; EP1733725; EP1800681; EP1808177; EP1886994; EP1889839; EP ChEBI
Indications HIV & AIDS KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00675i; 1 sulfuric acid NIH Clinical Collection via PubChem
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
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00675i; SALT: 1 sulfuric acid NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 480 0.20 ADME/T ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 3000 0.17 Functional ≤ 10μM
Z101839-1-O HIV-1 M:B_Lai (cluster #1 Of 1), Other Other 9 0.25 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 5000 0.16 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.25 Functional ≤ 10μM
Z50614-1-O Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other Other 22 0.24 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 825 0.19 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 50 0.23 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 50 0.23 Functional ≤ 10μM
Q4U254-2-V Human Rhinovirus A Protease (cluster #2 Of 3), Viral Viruses 3 0.27 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.31 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 3.3 0.26 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.31 Binding ≤ 10μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 3.3 0.26 Binding ≤ 10μM
Z101839 Z101839 HIV-1 M:B_Lai 8.71 0.25 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 330 0.20 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.1 0.31 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 10 0.25 Functional ≤ 10μM
Z50614 Z50614 Human T-lymphotropic Virus 1 22 0.24 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 330 0.20 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 3000 0.17 Functional ≤ 10μM
Z50038 Z50038 Plasmodium Yoelii Yoelii 5000 0.16 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 150 0.21 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.