Details of the Drug

General Information of Drug (ID: DMOH45T)

Drug Name

PMID24556381C10l

Synonyms

GTPL8603; BDBM50449284

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)

365.4

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H15N3O2
IUPAC Name: 2-(1H-indol-3-yl)-6-nitro-4-phenylquinoline
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CNC5=CC=CC=C54
InChI: InChI=1S/C23H15N3O2/c27-26(28)16-10-11-22-19(12-16)18(15-6-2-1-3-7-15)13-23(25-22)20-14-24-21-9-5-4-8-17(20)21/h1-14,24H
InChIKey: LQGHUZLZFHCQPO-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.