Details of the Drug

General Information of Drug (ID: DM4BFHR)

• Drug Name: 2-(4,5-Dihydroxy-indan-1-ylidene)-malononitrile
• Synonyms: (4,5-Dihydroxyindanylidene)malononitrile; Tyrphostin deriv. 17; AC1NS59O; CHEMBL57300; BDBM4286; 133550-13-7; 2-(4,5-dihydroxy-2,3-dihydroinden-1-ylidene)propanedinitrile; 2-(4,5-dihydroxy-2,3-dihydro-1H-inden-1-ylidene)propanedinitrile

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); 212.2
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C12H8N2O2
  IUPAC Name: 2-(4,5-dihydroxy-2,3-dihydroinden-1-ylidene)propanedinitrile
  Canonical SMILES: C1CC(=C(C#N)C#N)C2=C1C(=C(C=C2)O)O
  InChI: InChI=1S/C12H8N2O2/c13-5-7(6-14)8-1-2-10-9(8)3-4-11(15)12(10)16/h3-4,15-16H,1-2H2
  InChIKey: QNMCUDUCYPYEQM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5328755
  ChEBI ID: CHEMBL57300
  TTD ID: D02RIG

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] Tyrphostins. 2. Heterocyclic and alpha-substituted benzylidenemalononitrile tyrphostins as potent inhibitors of EGF receptor and ErbB2/neu tyrosine... J Med Chem. 1991 Jun;34(6):1896-907.