UCSF

ZINC03810860

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 30 Yes

Popular Name: Ezetimibe Ezetimibe

Find On: PubMed — Wikipedia — Google

CAS Numbers: 163222-33-1 , [163222-33-1]

Other Names:

(-)-Sch 58235

(-)-Sch 58235; (3R,4S)-1-(p-Fluorophenyl)-3-((3S)-3-(p-fluorophenyl)-3-hydroxypropyl)-4-(p-hydroxyphenyl)-2-azetidinone; 1-(4-fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-(4-hydroxyphenyl)-2-azetidione; 1-(4-fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydr

(1-(4-fluorophenyl)-(3R)-(3-(4-fluorophenyl)-(3S)-hydroxypropyl)-(4S)-(4-hydroxyphenyl)-2-azetidinone)

(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one

(3R,4S)-1-(p-Fluorophenyl)-3-((3S)-3-(p-fluorophenyl)-3-hydroxypropyl)-4-(p-hydroxyphenyl)-2-azetidinone

imibe

imibe-

1-(4-fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-(4-hydroxyphenyl)-2-azetidione

1-(4-fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-hydroxyphenyl)-2-azetidinone

163222-33-1

163222-33-1; D01966; Ezetimibe (JAN/USAN/INN); Zetia (TN)

2-Azetidinone, 1-(4-fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R,4S)-

2-Azetidinone, 1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-, (3R-(3alpha(S*),4beta))-

2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3R,4S)-

AC-1057

AC1L442L

BRD-A41519720-001-02-2

C108606

CHEBI:49040

CHEMBL1138

CID150311

CPD000466334

CPD000466334; EZETIMIBE

CPD000466334; EZETIMIBE; SAM001246623

D01966

DAP000717

DB00973

Essex brand of ezetimibe

Ezedoc

Ezedoc; Ezetrol; Zetia

Ezetib

ezetimib

ezetimiba; ezetimibe; ezetimibum

Ezetimibe (BAN

Ezetimibe (JAN/USAN/INN)

Ezetimibe (Zetia)

Ezetimibe [USAN:INN]

EZETIMIBE; LS-187957; SIMVASTATIN; VYTORIN

Ezetrol

FDA

HMS2051K16

INN

LS-181801

Maxetibe

Merck brand of ezetimibe

MFCD00937872

MK-0653

MLS000759443

MLS001424125

MolPort-005-938-627

MSD brand of ezetimibe

QA-3288

S1655_Selleck

SAM001246623

Sch 58235

SCH-58235

SCH58235

Schering-Plough brand of ezetimibe

SMR000466334

STK640490

STOCK6S-73750

UNII-EOR26LQQ24

USAN)

Zemitra

Zetavim

Zetia

Zetia (TN)

Zetia , Ezetrol, Ezetimibe

Zetia, Ezetrol

Zient

ZINC03810860

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) 4.38 9.12 -14.62 2 4 0 61 409.432 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.46e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98.5% APIChem
Indications antihypercholesterolemic KeyOrganics Bioactives
Patent Database Links EP1553091; EP1695706; EP1719768; EP1741427; EP1785137; EP1808163; EP1849459; EP1894567; EP1939174; EP1953140; EP1992343; US2003130345; US2004068016; US2004092596; US2004157922; US2005009870; US2005014786; US2005080087; US2005085497; US2005113595; US200511 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP04000e NIH Clinical Collection via PubChem
UniProt Database Links NPCL1_HUMAN; NPCL1_MOUSE; NPCL1_RAT ChEBI
Target Others Selleck Chemicals
Reactome Database Links REACT_13435 ChEBI
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP04000e NIH Clinical Collection via PubChem
Therapy sterol absorption inhibitor SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPCL1-1-E Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPCL1_RAT Q6T3U3 Niemann-Pick C1-like Protein 1, Rat 200 0.31 Binding ≤ 1μM
NPCL1_RAT Q6T3U3 Niemann-Pick C1-like Protein 1, Rat 200 0.31 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Trafficking of dietary sterols

Reactome Annotations from Targets (via Uniprot)

Description Species
Trafficking of dietary sterols

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