Details of the Drug

General Information of Drug (ID: DMD4O6V)

• Drug Name: 3-(3-Chloro-phenyl)-5,7-dihydroxy-chromen-4-one
• Synonyms: CHEMBL7827; SCHEMBL3355884; 62845-10-7; 3-(3-Chloro-phenyl)-5,7-dihydroxy-chromen-4-one; CTK2B1467; ZINC23489; DTXSID10445847; BDBM50074745; AKOS030553076; 5,7-Dihydroxy-3-(3-chlorophenyl)-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 3-(3-chlorophenyl)-5,7-dihydroxy-

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); 288.68
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C15H9ClO4
  IUPAC Name: 3-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
  Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=COC3=CC(=CC(=C3C2=O)O)O
  InChI: InChI=1S/C15H9ClO4/c16-9-3-1-2-8(4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H
  InChIKey: NKDPIBPNSMKOPN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10850934
  CAS Number: 62845-10-7
  TTD ID: D0C9KC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_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
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

References

• [1] Use of a pharmacophore model for the design of EGFR tyrosine kinase inhibitors: isoflavones and 3-phenyl-4(1H)-quinolones. J Med Chem. 1999 Mar 25;42(6):1018-26.