Details of the Drug

General Information of Drug (ID: DMCGUNB)

• Drug Name: US9567304, Compound N-9
• Synonyms: 8-Chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione; SCHEMBL15363305; YWUVDJQWNVIFHU-KRWDZBQOSA-N; US9567304, Compound N-9; BDBM286969
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 637.5
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C26H29Cl2F3N4O5S
  IUPAC Name: 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
  Canonical SMILES: CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C(=O)C3=CC(=C(C(=C3NC2=O)Cl)CN4CCC[C@@H](C4)NCCO)C(F)(F)F
  InChI: InChI=1S/C26H29Cl2F3N4O5S/c1-2-41(39,40)21-6-5-16(27)10-15(21)12-35-24(37)18-11-20(26(29,30)31)19(22(28)23(18)33-25(35)38)14-34-8-3-4-17(13-34)32-7-9-36/h5-6,10-11,17,32,36H,2-4,7-9,12-14H2,1H3,(H,33,38)/t17-/m0/s1
  InChIKey: YWUVDJQWNVIFHU-KRWDZBQOSA-N
• Cross-matching ID:
  PubChem CID: 72195490
  TTD ID: D00UAQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epithelial discoidin domain receptor 1 (DDR1)	TTI1FPZ	DDR1_HUMAN	Inhibitor	[1]

References

• [1] Quinazolinedione derivative. US9567304.