Details of the Drug

General Information of Drug (ID: DMBEV4W)

• Drug Name: VL-2799
• Synonyms: CHEMBL380355; VL-2799; BDBM50185259; AKOS030589696; 2(R,S)-{2-[(1H-indole-2-carbonyl)amino]-benzoylamino}propionic acid; 2-(R,S)-{2-[(1H-Indole-2-carbonyl)-amino]-benzoylamino}-propionic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 351.4
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C19H17N3O4
  IUPAC Name: 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]propanoic acid
  Canonical SMILES: CC(C(=O)O)NC(=O)C1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3N2
  InChI: InChI=1S/C19H17N3O4/c1-11(19(25)26)20-17(23)13-7-3-5-9-15(13)22-18(24)16-10-12-6-2-4-8-14(12)21-16/h2-11,21H,1H3,(H,20,23)(H,22,24)(H,25,26)
  InChIKey: GNVBTLURHXQVAD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44409521
  CAS Number: 657432-67-2
  TTD ID: D0F1VP

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]

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

References

• [1] Anthranilic acid based CCK1 receptor antagonists: blocking the receptor with the same 'words' of the endogenous ligand. Bioorg Med Chem. 2009 Mar 15;17(6):2336-50.