UCSF

ZINC13298436

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 16th, 2008 32 Yes

Popular Name: Irbesartan Irbesartan

Find On: PubMed — Wikipedia — Google

CAS Numbers: 138402-11-6 , [138402-11-6]

Other Names:

sartan

1,3-Diazaspiro(4.4)non-1-en-4-one, 2-butyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-

1,3-Diazaspiro(4.4)non-1-en-4-one, 2-butyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-; 2-Butyl-3-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-1,3-diazaspiro(4.4)non-1-en-4-one; 2-butyl-3-[ p -( o -1 H -tetrazol-5-ylphenyl)benzyl]-1,3-diazaspiro[4,4]no

1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-

138402-11-6

138402-11-6; Avapro (TN); D00523; Irbesartan (JAN/USAN/INN)

138402-11-6; C07469; Irbesartan

2-Butyl-3-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-1,3-diazaspiro(4.4)non-1-en-4-one

2-butyl-3-[ p -( o -1 H -tetrazol-5-ylphenyl)benzyl]-1,3-diazaspiro[4,4]non-1-en-4-one

2-butyl-3-[2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1,3-diaza-spiro[

2-Butyl-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1,3-diaza-spiro[4.4]non-1-en-4-one

2-butyl-3-[2'-(1h-tetrazol-5-yl)biphenyl-4-ylmethyl]1,3-diaza-spiro[

2-Butyl-3-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]1,3-diaza-spiro[4.4]non-1-en-4-one

2-butyl-3-[p-(o-1H-tetrazol-5-ylphenyl)benzyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one; BMS 186295; Irbesartan

2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one

2-Butyl-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one

2-n-butyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1,3-diazaspiro(4,4)non-1-en-4-one

3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)-methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

3-((2`-(1H-Tetrazol-5-yl)-[1,1`-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7,9-diazaspiro[4.4]non-8-en-6-one

AC-537

AC1L1GMK

Aprovel

Avalide

AVALIDE; C25H28N6O.C7H8ClN3O4S2; HYDROCHLOROTHIAZIDE; IRBESARTAN; LS-178480

Avapro

Avapro (TN)

Avapro

BAN

BIDD:GT0347

Bio-0053

BMS 186295

BMS Brand of Irbesartan

BMS-186295

BMS-186295, SR-47436

BMS-186295, SR-47436, Aprovel, Karvea, Irbesartan

BMS-186295; SR-47436

BRD-K60038276-001-02-5

Bristol Myers Brand of Irbesartan

BSPBio_002687

C07469

C081309

C25H28N6O

CHEBI:5959

CHEMBL1513

CID3749

CPD000466306

CPD000466306; IRBESARTAN

CPD000466306; IRBESARTAN; SAM001246548

D00523

DAP000364

DB01029

FDA

HMS1922J05

HMS2051L08

HMS2093E16

I06-0690

INN

Irbesarran

Irbesartan (Avapro)

Irbesartan (BAN

Irbesartan (FDA

Irbesartan (JAN/USAN/INN)

Irbesartan (USP

Irbesartan [Usan:Inn]

Irbesartan, 98.5%+

Irbetan

Jsp002315

Karvea

KBio2_002231

KBio2_004799

KBio2_007367

KBio3_001907

KBioGR_001603

KBioSS_002231

L000319

Lrbesartan

LS-60064

MFCD00864464

MLS000759408

MLS001424099

MolPort-003-666-550

NA

NCGC00095122-01

NCGC00095122-02

NCGC00095122-03

S1507_Selleck

SAM001246548

Sanofi Winthrop Brand of Irbesartan

SMR000466306

SPBio_001889

SPECTRUM1504259

Spectrum2_001675

Spectrum3_000994

Spectrum4_001122

Spectrum5_001288

Spectrum_001751

SR 47436

SR-47436

STK645362

TETRAZOLYLBIPHENYLYLMETHYLBUTYLDIAZASPIRONONENON

TL8000875

UNII-J0E2756Z7N

USAN

USAN)

USP)

Download: MOL2 SDF SMILES Flexibase

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
Ref Reference (pH 7) 5.44 11.96 -56.34 0 7 -1 85 427.532 7 ↓
Lo Low (pH 4.5-6) 5.44 11.97 -14.39 1 7 0 87 428.54 7 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Antihypertensive agent ZereneX Building Blocks
ALOGPS_SOLUBILITY 8.84e-03 g/l DrugBank-approved
Purity 95+% Matrix Scientific
Purity 97% Fluorochem
Purity 99% APIChem
Therapy angiotensin 2 receptor antagonist SMDC Iconix
mechanism Angiotensin II AT 1 -receptor antagonist IBScreen Bioactives
Indications antihypertensive KeyOrganics Bioactives
biological_use Antihypertensive agent IBScreen Bioactives
Patent Database Links EP1106210; EP1197226; EP1262180; EP1329218; EP1356815; EP1541175; EP1553091; EP1559424; EP1579862; EP1579872; EP1611886; EP1627638; EP1671632; EP1723962; EP1731169; EP1764365; EP1776954; EP1785144; EP1787647; EP1790353; EP1806130; EP1832576; EP1839660; EP ChEBI
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01502i NIH Clinical Collection via PubChem
Target RAAS Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01502i NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.34 Binding ≤ 10μM
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
AGTR1-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Functional ≤ 10μM
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.37 Functional ≤ 10μM
Z80902-1-O HASMC (Aortic Smooth Muscle Cells) (cluster #1 Of 2), Other Other 320 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 0.8 0.40 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 1.3 0.39 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 0.8 0.40 Binding ≤ 1μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 1.3 0.39 Binding ≤ 1μM
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 0.8 0.40 Binding ≤ 10μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 1.3 0.39 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 0.8 0.40 Binding ≤ 10μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 1.3 0.39 Binding ≤ 10μM
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 3 0.37 Functional ≤ 10μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 3 0.37 Functional ≤ 10μM
Z80902 Z80902 HASMC (Aortic Smooth Muscle Cells) 320 0.28 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 4 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors

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

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