Details of the Drug

General Information of Drug (ID: DMTB41W)

Drug Name
(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
Synonyms
(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE; BIE; AC1OCAA0; SCHEMBL5898857; ICLKAUQIPVFHOI-UHFFFAOYSA-N; 3,4-dihydroxy-2-nitrobenzophenone; 4-benzoyl-3-nitrobenzene-1,2-diol; BIA-8-176; ZINC13677656; DB07462; (3,4-dihydroxy-2-nitrophenyl)phenylmethanone
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) 259.209
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H9NO5
IUPAC Name
(3,4-dihydroxy-2-nitrophenyl)-phenylmethanone
Canonical SMILES
C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKey
ICLKAUQIPVFHOI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6914595
DrugBank ID
DB07462
TTD ID
D0OE1R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Catechol-O-methyl-transferase (COMT) TTKWFB8 COMT_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Catechol-O-methyl-transferase (COMT) DTT COMT 9.24E-02 0.17 1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.