Details of the Drug

General Information of Drug (ID: DM2XAUY)

Drug Name

VL-0494

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)

571.6

Logarithm of the Partition Coefficient (xlogp)

8.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C38H25N3O3
IUPAC Name: 2-[[2-hydroxy-5-[(E)-2-(4-phenylphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C/C3=CC4=NC5=CC=CC=C5N4C6=C3C=CC(=C6CN7C(=O)C8=CC=CC=C8C7=O)O
InChI: InChI=1S/C38H25N3O3/c42-34-21-20-28-27(19-16-24-14-17-26(18-15-24)25-8-2-1-3-9-25)22-35-39-32-12-6-7-13-33(32)41(35)36(28)31(34)23-40-37(43)29-10-4-5-11-30(29)38(40)44/h1-22,42H,23H2/b19-16+
InChIKey: XCVOBDZXSDXTNL-KNTRCKAVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_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
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

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References

1	Synthesis and evaluation of novel benzimidazole derivative [Bz-Im] and its radio/biological studies. Bioorg Med Chem Lett. 2007 May 15;17(10):2749-55.