Details of the Drug

General Information of Drug (ID: DMKW5YL)

Drug Name

VL-0395

Synonyms

CHEMBL137814; GTPL886; BDBM50061836; 3-{3-[(5-Carbamimidoyl-1H-indole-2-carbonyl)-amino]-benzoylamino}-3-phenyl-propionic acid; beta-[[3-[(5-Amidino-1H-indol-2-yl)carbonylamino]benzoyl]amino]benzenepropanoic acid; 3-[[3-[(5-carbamimidoyl1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

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): 1

Molecular Weight (mw)

469.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H23N5O4
IUPAC Name: 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
Canonical SMILES: C1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)C(=N)N
InChI: InChI=1S/C26H23N5O4/c27-24(28)16-9-10-20-18(11-16)13-22(30-20)26(35)29-19-8-4-7-17(12-19)25(34)31-21(14-23(32)33)15-5-2-1-3-6-15/h1-13,21,30H,14H2,(H3,27,28)(H,29,35)(H,31,34)(H,32,33)
InChIKey: RVWSCZNGPOUASU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10742947
TTD ID: D0O5OM

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 886).
2	2D-QSAR and 3D-QSAR/CoMFA analyses of the N-terminal substituted anthranilic acid based CCK(1) receptor antagonists: 'Hic Rhodus, hic saltus'. Bioorg Med Chem. 2009 Jul 15;17(14):5198-206.