Details of the Drug

General Information of Drug (ID: DMD0YL1)

• Drug Name: BRL-25594

Indication

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

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 399.9
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C22H26ClN3O2
  IUPAC Name: 4-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-methoxybenzamide
  Canonical SMILES: COC1=CC(=C(C=C1C(=O)NC2CC3CCC(C2)N3CC4=CC=CC=C4)Cl)N
  InChI: InChI=1S/C22H26ClN3O2/c1-28-21-12-20(24)19(23)11-18(21)22(27)25-15-9-16-7-8-17(10-15)26(16)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13,24H2,1H3,(H,25,27)
  InChIKey: BQHYHGXYIOWFJL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10069545
  TTD ID: D01HZE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

References

• [1] Synthesis and structure-affinity relationships of novel N-(1-ethyl-4-methylhexahydro-1,4-diazepin-6-yl)pyridine-3-carboxamides with potent serotoni... J Med Chem. 2003 Feb 27;46(5):702-15.