Details of the Drug

General Information of Drug (ID: DMI5WPQ)

Drug Name

PMID16242323C18a

Synonyms

GTPL6727

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

592.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C33H42ClN5O3
IUPAC Name: 1-[4-(aminomethyl)-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride
Canonical SMILES: CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=C(C=C3C(C)C)CN)C(C)C)C4=CC(=CC=C4)OC.Cl
InChI: InChI=1S/C33H41N5O3.ClH/c1-7-8-15-38-31-25(13-10-14-35-31)28(23-11-9-12-24(18-23)41-6)30(32(38)39)37-33(40)36-29-26(20(2)3)16-22(19-34)17-27(29)21(4)5;/h9-14,16-18,20-21H,7-8,15,19,34H2,1-6H3,(H2,36,37,40);1H
InChIKey: SZCBDIVMCGFVPW-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetoacetyl-CoA thiolase (ACAT1)	TTK3C21	THIL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Acetoacetyl-CoA thiolase (ACAT1)	DTT	ACAT1	4.99E-05	0.73	1.46

Molecular Expression Atlas (MEA)

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References

1	Synthesis and biological activity of novel 4-phenyl-1,8-naphthyridin-2(1H)-on-3-yl ureas: potent acyl-CoA:cholesterol acyltransferase inhibitor wit... Bioorg Med Chem Lett. 2006 Jan 1;16(1):44-8.