Details of the Drug

General Information of Drug (ID: DMVZWCI)

Drug Name
super cinnamaldehyde
Synonyms
supercinnamaldehyde; CHEMBL402589; 1-methyl-3-(2-oxopropylidene)indolin-2-one; 1,3-DIHYDRO-1-METHYL-3-(2-OXOPROPYLIDENE)-2H-INDOL-2-ONE; SCHEMBL1078803; GTPL6270; 70351-51-8; MFCD08530327; ZINC29043655; BDBM50203070; Supercinnamaldehyde, &gt
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 201.22
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H11NO2
IUPAC Name
(3E)-1-methyl-3-(2-oxopropylidene)indol-2-one
Canonical SMILES
CC(=O)/C=C/1\\C2=CC=CC=C2N(C1=O)C
InChI
InChI=1S/C12H11NO2/c1-8(14)7-10-9-5-3-4-6-11(9)13(2)12(10)15/h3-7H,1-2H3/b10-7+
InChIKey
CZKBLHCEDVWPRN-JXMROGBWSA-N
Cross-matching ID
PubChem CID
12480411
ChEBI ID
CHEMBL402589
TTD ID
D0N3CZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Activator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6270).
2 Noxious compounds activate TRPA1 ion channels through covalent modification of cysteines. Nature. 2007 Feb 1;445(7127):541-5.