Details of the Drug

General Information of Drug (ID: DMPTVR2)

• Drug Name: 4-(2-nitrovinyl)phenol
• Synonyms: 4-(2-nitrovinyl)phenol; 3179-08-6; 4-Hydroxy-b-nitrostyrene; (E)-4-(2-nitrovinyl)phenol; 4-hydroxy-beta-nitrostyrene; trans-4-Hydroxy-beta-nitrostyrene; 22568-49-6; Phenol, p-(2-nitrovinyl)-; 4-[(E)-2-Nitroethenyl]phenol; 4-[(E)-2-nitrovinyl]phenol; CHEMBL307481; CTJKRKMPTRJAIT-AATRIKPKSA-N; NSC81594; 1-(4-hydroxyphenyl)-2-nitroethene; 4-(2-(Hydroxy(oxido)amino)vinyl)phenol; 4-(2-Nitro-vinyl)-phenol; NSC30299; AC1LCWDH; 4-Hydroxy--nitrostyrene; 4'-hydroxy-beta-nitrostyrene; Phenol,4-(2-nitroethenyl)-

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); 165.15
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C8H7NO3
  IUPAC Name: 4-[(E)-2-nitroethenyl]phenol
  Canonical SMILES: C1=CC(=CC=C1/C=C/[N+](=O)[O-])O
  InChI: InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H/b6-5+
  InChIKey: CTJKRKMPTRJAIT-AATRIKPKSA-N
• Cross-matching ID:
  PubChem CID: 638437
  CAS Number: 22568-49-6
  TTD ID: D0W1BE

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.