Details of the Drug

General Information of Drug (ID: DMT3EU2)

Drug Name

PMID16242323C26c

Synonyms

GTPL6734

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

724.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

13

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C40H55Cl2N5O3
IUPAC Name: 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-[3-(3-cyclohexylpropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea;dihydrochloride
Canonical SMILES: CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=C(C=C3C(C)C)N)C(C)C)C4=CC(=CC=C4)OCCCC5CCCCC5.Cl.Cl
InChI: InChI=1S/C40H53N5O3.2ClH/c1-6-7-21-45-38-32(19-12-20-42-38)35(29-17-11-18-31(23-29)48-22-13-16-28-14-9-8-10-15-28)37(39(45)46)44-40(47)43-36-33(26(2)3)24-30(41)25-34(36)27(4)5;;/h11-12,17-20,23-28H,6-10,13-16,21-22,41H2,1-5H3,(H2,43,44,47);2*1H
InChIKey: ZFNNBIMQDHBELV-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

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

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

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.