Details of the Drug

General Information of Drug (ID: DMTC5Y9)

Drug Name
2-(5,6-Dihydroxy-indan-1-ylidene)-malononitrile
Synonyms
133550-11-5; Propanedinitrile, (2,3-dihydro-5,6-dihydroxy-1H-inden-1-ylidene)-; Tyrphostin deriv. 15; ACMC-20muzh; AC1NS59I; SCHEMBL6285970; CHEMBL293584; BDBM4284; CTK0C0328; DTXSID30416170; 2-(5,6-dihydroxy-2,3-dihydroinden-1-ylidene)propanedinitrile; (5,6-Dihydroxyindanylidene)malononitrile; [(2,3-Dihydro-5,6-dihydroxy-1H-inden)-1-ylidene]malononitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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-(5,6-dihydroxy-2,3-dihydroinden-1-ylidene)propanedinitrile
Canonical SMILES
C1CC(=C(C#N)C#N)C2=CC(=C(C=C21)O)O
InChI
InChI=1S/C12H8N2O2/c13-5-8(6-14)9-2-1-7-3-11(15)12(16)4-10(7)9/h3-4,15-16H,1-2H2
InChIKey
CDYLNUVNFDZTEB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5328753
CAS Number
133550-11-5
TTD ID
D07IHD

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.