Details of the Drug

General Information of Drug (ID: DMFEGYB)

• Drug Name: NSC-65069
• Synonyms: Phloroglucide; 491-45-2; 2,3',4,5',6-Biphenylpentol; NSC-65069; 2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol; [1,1'-Biphenyl]-2,3',4,5',6-pentaol; NSC65069; UNII-U4GNW4D2BR; U4GNW4D2BR; Phloroglucide hydrate; CHEMBL1288340; [1,1'-Biphenyl]-2,3',4,5',6-pentol; (1,1'-Biphenyl)-2,3',4,5',6-pentol; Biphenyl-2,3',4,5',6-pentaol; 2,3',4,5',6-Pentahydroxybiphenyl; biphenyl-2,3',4,5',6-pentol; phloroglucid; NSC 65069; AC1Q7AZY; AC1L6M6T; Phloroglucide hydrate, 95%; NCIOpen2_003126; 2,4,5',6-Biphenylpentol; SCHEMBL278516

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); 234.2
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C12H10O5
  IUPAC Name: 2-(3,5-dihydroxyphenyl)benzene-1,3,5-triol
  Canonical SMILES: C1=C(C=C(C=C1O)O)C2=C(C=C(C=C2O)O)O
  InChI: InChI=1S/C12H10O5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5,13-17H
  InChIKey: KICYRZIVKKYRFS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 248349
  CAS Number: 491-45-2
  TTD ID: D0O8YZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 1 (NQO1)	TT8XK6L	NQO1_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
Quinone reductase 1 (NQO1)	DTT	NQO1	2.05E-04	0.89	2.67

References

• [1] In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.