Details of the Drug

General Information of Drug (ID: DMUR9LM)

Drug Name
RG-50810
Synonyms
Tyrphostin 23; 118409-57-7; Tyrphostin A23; AG 18; RG-50810; (3,4-Dihydroxybenzylidene)malononitrile; AG-18; Tyrphostin AG18; Tyrphostin RG50810; 2-(3,4-dihydroxybenzylidene)malononitrile; UNII-RV0GCD31OJ; alpha-Cyano-(3,4-dihydroxy)cinnamonitrile; 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile; RG 50810; Propanedinitrile,2-[(3,4-dihydroxyphenyl)methylene]-; ag18; (3,4-Dihydroxyphenyl)methylene propanedinitrile; RV0GCD31OJ; C10H6N2O2; NCGC00016043-03; (3,4-dihydroxybenzylidene)propanedinitrile; DSSTox_CID_25215
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) 186.17
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H6N2O2
IUPAC Name
2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile
Canonical SMILES
C1=CC(=C(C=C1C=C(C#N)C#N)O)O
InChI
InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
InChIKey
VTJXFTPMFYAJJU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2052
ChEBI ID
CHEMBL76904
CAS Number
118409-57-7
TTD ID
D0A0JL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents. J Nat Prod. 1992 Nov;55(11):1529-60.