UCSF

ZINC53230110

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2010 32 No

Popular Name: QUINAPRIL HYDROCHLORIDE QUINAPRIL HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 82586-55-8 , 82586-55-8, 85441-61-8 [q , 82586-55-8, 85441-61-8 [quinapril] , 85441-61-8 , 90243-99-5 , [82586-55-8]

Other Names:

(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride; (S)-2-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1-ethyl ester, monohydroc

(3S)-2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-Isoquinolinecarboxylic acid

(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(3S)-2-{N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

pril

2-[2-((S)-1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S-(2(R*(R*)),3R*))-

82586-55-8; Accupril (TN); D00459; Quinapril hydrochloride (JP16/USP)

85441-61-8

85441-61-8; C07398; Quinapril

85441-61-8; D03752; Quinapril (USP/INN)

AB1004863

AC1L1HXL

AC1Q63IE

Accupril

Accuprin

Accupro

Accuretic

ACCURETIC; C25H30N2O5.C7H8ClN3O4S2.Cl; HYDROCHLOROTHIAZIDE; QUINAPRIL HYDROCHLORIDE; LS-178473

Acequin

Acuitel

Acupril

BIDD:GT0797

BRD-K72222507-003-03-6

BSPBio_003022

C07398

C25H30N2O5

CHEBI:8713

CHEMBL1592

CI-906

CID54892

Conan

CPD000499582; Quinapril hydrochloride; SAM002589972

CPD000499582; QUINAPRIL HYDROCHLORIDE; SAM002589972

D03752

DAP000588

DB00881

DivK1c_000710

Ectren

HMS2090L05

HMS502D12

IDI1_000710

INN

KBio1_000710

KBio2_002077

KBio2_004645

KBio2_007213

KBio3_002522

KBioGR_000994

KBioSS_002077

Korec

Koretic

Lidaltrin

LS-177872

LS-190421

MFCD00865783

MFCD00889215

MolPort-003-987-265

N/A

NCGC00167962-01

NCGC00167962-02

NINDS_000710

PD-109522

Quinapril

Quinapril (BAN

Quinapril (hydrochloride)

Quinapril (USP/INN)

Quinapril HCl

Quinapril Hydrochloride

Quinapril hydrochloride (Accupril)

Quinapril Hydrochloride (FDA

Quinapril [INN:BAN]

Quinapril; Quinaprilum

Quinaprilum

Quinaprilum [Latin]

Quinazil

SPBio_000749

Spectrum2_000825

Spectrum3_001551

Spectrum4_000727

Spectrum5_001075

Spectrum_001597

TL8005458

UNII-RJ84Y44811

USAN

USAN)

USP

USP)

USP); Quinapril (BAN

USP); Quinapril HCl (FDA

[3S-[2[R*(R*)],3R*]]-2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-Isoquinolinecarboxylic acid

Annotations

Vendors

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

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.50e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
mechanism Angiotensin converting enzyme inhibitor ZereneX Building Blocks
biological_use Antihypertensive agent ZereneX Building Blocks
Therapy antihypertensive, ACE inhibitor SMDC Iconix
Patent Database Links EP0992495; EP1181932; EP1514543; EP1559424; EP1579862; EP1611886; EP1671632; EP1723962; EP1741713; EP1746099; EP1776954; EP1790353; EP1832576; EP1862181; EP1889847; EP1894567; EP1939188; EP1990049; US2003036558; US2004072880; US2004106833; US2004254182; U ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-3206; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE CRYSTALLINE POWDER; 1 hydrogen chloride NIH Clinical Collection via PubChem
Target RAAS Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-3206; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE CRYSTALLINE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 8.3 0.35 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 8.3 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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

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