Details of the Drug

General Information of Drug (ID: DMEAVD2)

• Drug Name: 2-methoxy-4-(2-nitrovinyl)phenol
• Synonyms: 2-methoxy-4-(2-nitrovinyl)phenol; 6178-42-3; 2-Methoxy-4-[(E)-2-nitroethenyl]phenol; 1-(4-HYDROXY-3-METHOXYPHENYL)-2-NITROETHENE; (E)-2-methoxy-4-(2-nitrovinyl)phenol; trans-4-Hydroxy-3-methoxy-beta-nitrostyrene; 2-methoxy-4-[(E)-2-nitrovinyl]phenol; CHEMBL309016; 22568-51-0; AF-467/00017042; 2-methoxy-4-(2-nitroethenyl)phenol; 2-Methoxy-4-(2-nitro-vinyl)-phenol; 4-((1E)-2-nitrovinyl)-2-methoxyphenol; 4-{2-nitrovinyl}-2-methoxyphenol; 4-Hydroxy-3-methoxy-beta-nitrostyrene; AC1LCWDN; PubChem19447; AC1Q1WR9; MLS000574924

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); 195.17
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H9NO4
  IUPAC Name: 2-methoxy-4-[(E)-2-nitroethenyl]phenol
  Canonical SMILES: COC1=C(C=CC(=C1)/C=C/[N+](=O)[O-])O
  InChI: InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3/b5-4+
  InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-N
• Cross-matching ID:
  PubChem CID: 638439
  CAS Number: 22568-51-0
  TTD ID: D0O9UR

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 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

References

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