Details of the Drug

General Information of Drug (ID: DM9KIS8)

• Drug Name: AG-538
• Synonyms: Tyrphostin AG 538; AG 538; NSC676485; (E)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile; alpha-Cyano-(3,4-dihydroxy)cinnamoyl-(3& -dihydroxyphenyl)ketone; Tyrphostin deriv. 24; Lopac-T-7822; AC1NS5A3; Lopac0_001261; MLS002153408; CHEMBL56393; SCHEMBL2678764; SCHEMBL2678765; BDBM4293; REGID_for_CID_660907; CHEBI:92138; cid_5328760; REGID_for_CID_5328760; HMS3263N04; HMS2233K10; ZINC3871438; 133550-18-2; Tox21_501261; HSCI1_000189; CCG-205335; NSC-676485; LP01261; NCGC00094499-02

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); 297.26
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C16H11NO5
  IUPAC Name: (E)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
  Canonical SMILES: C1=CC(=C(C=C1/C=C(\\C#N)/C(=O)C2=CC(=C(C=C2)O)O)O)O
  InChI: InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+
  InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-N
• Cross-matching ID:
  PubChem CID: 5328760
  ChEBI ID: CHEBI:92138
  TTD ID: D0NH7M

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.