Details of the Drug

General Information of Drug (ID: DMCZNB3)

Drug Name

VL-0699

Synonyms

CHEMBL208171; VL-0699; BDBM50185263; 2(R,S)-{2-[(2-acetylaminocinnamoyl)amino]benzoylamino}-3-phenylpropionic 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): 0

Molecular Weight (mw)

471.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C27H25N3O5
IUPAC Name: 2-[[2-[[(E)-2-acetamido-3-phenylprop-2-enoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
Canonical SMILES: CC(=O)N/C(=C/C1=CC=CC=C1)/C(=O)NC2=CC=CC=C2C(=O)NC(CC3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C27H25N3O5/c1-18(31)28-23(16-19-10-4-2-5-11-19)26(33)29-22-15-9-8-14-21(22)25(32)30-24(27(34)35)17-20-12-6-3-7-13-20/h2-16,24H,17H2,1H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35)/b23-16+
InChIKey: GKGZJDOSLXUABF-XQNSMLJCSA-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	Anthranilic acid based CCK1 receptor antagonists and CCK-8 have a common step in their "receptor desmodynamic processes". J Med Chem. 2006 Apr 20;49(8):2456-62.