Details of the Drug

General Information of Drug (ID: DM5V3S7)

Drug Name

Ezetimibe-glucuronide

Synonyms

ezetimibe-glucuronide; 190448-57-8; Ezetimibe b-D-glucuronide; CHEMBL321017; Ezetimibe beta-D-Glucuronide; Ezetimibe Phenoxy Glucuronide; EZM-G; Sch-58235 Glucuronide; Sch 58235 Glucuronide; A-D-Glucuronide; Ezetimibe Phenexy Glucuronide; Sch 60663; SCHEMBL10027374; CTK8F0579; DTXSID10432454; ZINC3975560; Ezetimibe Phenoxy; BDBM50240720; AKOS030241675; B-D-GLUCOPYRANOSIDURONIC ACID,4-[(2S,3R)-1-(4-FLUOROPHENYL)-3-[(3S)-3-(4-FLUOROPHENYL)-3-HYDROXYPROPYL]-4-OXO-2-AZETIDINYL]PHENYL; RT-012671

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

585.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C30H29F2NO9
IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Canonical SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI: InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
InChIKey: UOFYCFMTERCNEW-ADEYADIWSA-N

Cross-matching ID

PubChem CID: 9894653
CAS Number: 190448-57-8
TTD ID: D09XJH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Niemann-Pick C1-like protein 1 (NPC1L1)	TTPD1CN	NPCL1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Niemann-Pick C1-like protein 1 (NPC1L1)	DTT	NPC1L1	1.75E-01	-0.05	-0.27

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Spiroimidazolidinone NPC1L1 inhibitors. 1: Discovery by 3D-similarity-based virtual screening. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2965-8.