UCSF

ZINC03951740

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 46 No

Popular Name: ABT-378 ABT-378

Find On: PubMed — Wikipedia — Google

CAS Number: 192725-17-0

Other Names:

(1S-(1R*(R*),3R*,4R*))-N-(4-(((2,6-Dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide

(1S-(1R*(R*),3R*,4R*))-N-(4-(((2,6-Dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide; (alphaS)-Tetrahydro-N-((alphaS)-alpha-((2S,3S)-2-hydroxy-4-phenyl-3-(2-(2,6-xylylo

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

(alphaS)-Tetrahydro-N-((alphaS)-alpha-((2S,3S)-2-hydroxy-4-phenyl-3-(2-(2,6-xylyloxy)acetamido)butyl)phenethyl)-alpha-isopropyl-2-oxo-1(2H)-pyrimidineacetamide

vir

1(2H)-Pyrimidineacetamide, N-((1S,3S,4S)-4-(((2,6-dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahyrdo-alpha-1-methylethyl)-2-oxo-, (alphaS)-

1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-.alpha.-(1-methylethyl)-2-oxo-, (aS)-

1(2H)-Pyrimidineacetamide, N-[(1S,3S,4S)-4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, (alphaS)- (9CI)

1(2H)-pyrimidineacetamide, N-[(1S,3S,4S)-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, (alphaS)-

1(2H)-Pyrimidineacetamide, N-[4-[[(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-alpha-(1-methylethyl)-2-oxo-, [1S-[1R*(R*),3R*,4R*]]-

1(2H)-pyrimidineacetamide,N-((1S,3S,4S)-4-(((2,6-dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-1-methylethyl)-2-oxo-,(alphaS)-

192725-17-0

192725-17-0; C12871; Lopinavir

192725-17-0; D01425; Lopinavir (JAN/USAN/INN)

1mui

2o4s

2q5k

2rkf

2rkg

A 157378

A 157378.0

A-157378-0

A-157378-0; A-157378.0; ABT-378

A-157378.0

AB1

ABT 157378

ABT 378

ABT-378, LOPINAVIR

ABT-378;LPV

AC1L3OPJ

AIDS032937

Aluviran

BAN

C12871

C37H48N4O5

CHEBI:40456

CHEMBL729

CID92727

D01425

DAP000708

DB01601

FDA

INN

Kaletra

Koletra

Lopinavir

Lopinavir (BAN

Lopinavir (FDA

Lopinavir (JAN/USAN/INN)

Lopinavir [USAN:INN:BAN]

LPV

LS-173766

MolPort-003-848-410

N-(4-(((2,6-dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pydrimidineacetamide

N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE

NCGC00164576-01

NCGC00164576-02

RS-346

S1380_Selleck

UNII-2494G1JF75

USAN)

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) 5.69 15.42 -29.01 4 9 0 120 628.814 15 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.92e-03 g/l DrugBank-approved
PUBCHEM_PATENT_ID WO1997021685A1; WO2000059477A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8511 0.15 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 410 0.19 ADME/T ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 6 0.25 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3000 0.17 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 807 0.19 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 80 0.22 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 400 0.19 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 400 0.19 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 1), Other Other 35 0.23 ADME/T ≤ 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 0.30 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 8511.38038 0.15 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.30 Binding ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 1060 0.18 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1 0.27 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 100 0.21 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 100 0.21 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2700 0.17 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1000 0.18 ADME/T ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 35 0.23 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Voltage gated Potassium channels
Xenobiotics

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