Details of the Drug

General Information of Drug (ID: DMLQZGJ)

• Drug Name: CL-385004
• Synonyms: CL-385004; UNII-YS11IQJ45S; YS11IQJ45S; CHEMBL300946; SCHEMBL5738957; BDBM50078663; Benzamide, 5-fluoro-2-methyl-N-(5-(5H-pyrrolo(2,1-C)(1,4)benzodiazepin-10(11H)-ylcarbonyl)-2-pyridinyl)-; 180416-31-3; L015160

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); 440.5
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C26H21FN4O2
  IUPAC Name: N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)pyridin-2-yl]-5-fluoro-2-methylbenzamide
  Canonical SMILES: CC1=C(C=C(C=C1)F)C(=O)NC2=NC=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53
  InChI: InChI=1S/C26H21FN4O2/c1-17-8-10-20(27)13-22(17)25(32)29-24-11-9-18(14-28-24)26(33)31-16-21-6-4-12-30(21)15-19-5-2-3-7-23(19)31/h2-14H,15-16H2,1H3,(H,28,29,32)
  InChIKey: XJZRYHGTQLKUDO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9954905
  CAS Number: 180416-31-3
  TTD ID: D0T3YS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vasopressin V1a receptor (V1AR)	TT4TFGN	V1AR_HUMAN	Antagonist	[1]
Vasopressin V2 receptor (V2R)	TTK8R02	V2R_HUMAN	Antagonist	[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
Vasopressin V1a receptor (V1AR)	DTT	AVPR1A	8.89E-04	-0.12	-0.34

References

• [1] Nonpeptide vasopressin receptor antagonists: development of selective and orally active V1a, V2 and V1b receptor ligands. Prog Brain Res. 2002;139:197-210.