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
  ChEBI ID: CHEMBL130517
  CAS Number: 167838-64-4
  TTD ID: D0ON2X
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.