Details of the Drug

General Information of Drug (ID: DMK6GAU)

Drug Name

PMID24556381C10f

Synonyms

GTPL8602; NSC748516; BDBM50449286; NSC-748516

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 (mw)

354.8

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C23H15ClN2
IUPAC Name: 6-chloro-2-(1H-indol-3-yl)-4-phenylquinoline
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=NC3=C2C=C(C=C3)Cl)C4=CNC5=CC=CC=C54
InChI: InChI=1S/C23H15ClN2/c24-16-10-11-22-19(12-16)18(15-6-2-1-3-7-15)13-23(26-22)20-14-25-21-9-5-4-8-17(20)21/h1-14,25H
InChIKey: LTUZPODERZUPRD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bile-salt-activated lipase (CEL)	TTTRNQW	CEL_HUMAN	Inhibitor	[1]
Neutrophil elastase (NE)	TTPLTSQ	ELNE_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
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

Molecular Expression Atlas (MEA)

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References

1	Synthesis and evaluation of 2-(1H-indol-3-yl)-4-phenylquinolines as inhibitors of cholesterol esterase. Bioorg Med Chem Lett. 2014 Mar 15;24(6):1545-9.