Details of the Drug

General Information of Drug (ID: DMCHTI0)

Drug Name
4-(2-nitroprop-1-enyl)benzene-1,2-diol
Synonyms 4-(2-nitroprop-1-enyl)benzene-1,2-diol; 13662-96-9; 1,2-Benzenediol, 4-(2-nitro-1-propenyl)-; AC1MMGH2; Oprea1_551147; CTK0F3796; DTXSID20390758; AKOS017269192
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) 195.17
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H9NO4
IUPAC Name
4-(2-nitroprop-1-enyl)benzene-1,2-diol
Canonical SMILES
CC(=CC1=CC(=C(C=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5,11-12H,1H3
InChIKey
CBBBJLQAIWVLBM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3260632
CAS Number
13662-96-9
TTD ID
D0K2YY

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 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
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents. J Nat Prod. 1992 Nov;55(11):1529-60.