Details of the Drug

General Information of Drug (ID: DM1I6SO)

• Drug Name: 2-(3,4,5-Trihydroxy-benzylidene)-malononitrile
• Synonyms: Tyrphostin A25; Tyrphostin 25; 118409-58-8; Tyrphostin-25; (3,4,5-Trihydroxybenzylidene)-malononitrile; NSC 676484; 2-(3,4,5-Trihydroxybenzylidene)malononitrile; alpha-Cyano-(3,4,5-trihydroxy)cinnamonitrile; AG 82; ((3,4,5-Trihydroxyphenyl)methylene)propanedinitrile; NSC676484; 2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile; NCGC00016046-02; RG-50875; 158129-55-6; Propanedinitrile, ((3,4,5-trihydroxyphenyl)methylene)-; Propanedinitrile,2-[(3,4,5-trihydroxyphenyl)methylene]-; Tyrphostin A 25

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); 202.17
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C10H6N2O3
  IUPAC Name: 2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
  Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N
  InChI: InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H
  InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2061
  ChEBI ID: CHEBI:92063
  CAS Number: 118409-58-8
  TTD ID: D02BUW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_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
LCK tyrosine protein kinase (LCK)	DTT	LCK	4.46E-02	-0.13	-1.09

References

• [1] Tyrphostins. 3. Structure-activity relationship studies of alpha-substituted benzylidenemalononitrile 5-S-aryltyrphostins. J Med Chem. 1993 Nov 12;36(23):3556-64.