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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL1288340
CAS Number
491-45-2
TTD ID
D0O8YZ
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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]
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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
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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.