Details of the Drug

General Information of Drug (ID: DM37OS4)

• Drug Name: FR-173657
• Synonyms: FK-3657; FR-173657; FR173657; FR 173657; CHEMBL130517; XCKWRUGRUFVXGC-NTEUORMPSA-N; AC1NSK08; GTPL674; 167838-64-4; SCHEMBL1559539; SCHEMBL3718364; BDBM50067301; FK 3657; L015626; 3-(6-acetamidopyridin-3-yl)-N-(2-((2,4-dichloro-3-((2-methylquinolin-8-yloxy)methyl)phenyl)(methyl)amino)-2-oxoethyl)acrylamide; (E)-3-(6-acetamidopyridin-3-yl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 592.5
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C30H27Cl2N5O4
  IUPAC Name: (E)-3-(6-acetamidopyridin-3-yl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
  Canonical SMILES: CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CN=C(C=C4)NC(=O)C)Cl)C=C1
  InChI: InChI=1S/C30H27Cl2N5O4/c1-18-7-10-21-5-4-6-25(30(21)35-18)41-17-22-23(31)11-12-24(29(22)32)37(3)28(40)16-34-27(39)14-9-20-8-13-26(33-15-20)36-19(2)38/h4-15H,16-17H2,1-3H3,(H,34,39)(H,33,36,38)/b14-9+
  InChIKey: XCKWRUGRUFVXGC-NTEUORMPSA-N
• Cross-matching ID:
  PubChem CID: 5311108
  CAS Number: 167838-64-4
  TTD ID: D0ON2X

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
B2 bradykinin receptor (BDKRB2)	TTGY8IW	BKRB2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
B2 bradykinin receptor (BDKRB2)	DTT	BDKRB2	6.64E-04	-0.24	-0.54

References

• [1] Novel small molecule bradykinin B2 receptor antagonists. J Med Chem. 2009 Jul 23;52(14):4370-9.