Details of the Drug

General Information of Drug (ID: DMWBVMH)

Drug Name
4-(4-(2-nitrovinyl)phenoxysulfonyl)benzoic acid
Synonyms CHEMBL76958; 4-(4-(2-nitrovinyl)phenoxysulfonyl)benzoic acid; BDBM50007075; 4-[4-(2-Nitro-vinyl)-phenoxysulfonyl]-benzoic acid; 4-[4-[(E)-2-Nitroethenyl]phenoxysulfonyl]benzoic acid
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) 349.3
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H11NO7S
IUPAC Name
4-[4-[(E)-2-nitroethenyl]phenoxy]sulfonylbenzoic acid
Canonical SMILES
C1=CC(=CC=C1/C=C/[N+](=O)[O-])OS(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H11NO7S/c17-15(18)12-3-7-14(8-4-12)24(21,22)23-13-5-1-11(2-6-13)9-10-16(19)20/h1-10H,(H,17,18)/b10-9+
InChIKey
JJLJZGDGOYIKBT-MDZDMXLPSA-N
Cross-matching ID
PubChem CID
14862522
TTD ID
D0G4HR

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.