Details of the Drug

General Information of Drug (ID: DMLF7MK)

Drug Name
chlorobenzylidene malononitrile
Synonyms 2-chlorobenzylidene malononitrile; alonitrile; CS gas (lacrimator)
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) 188.61
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H5ClN2
IUPAC Name
2-[(2-chlorophenyl)methylidene]propanedinitrile
Canonical SMILES
C1=CC=C(C(=C1)C=C(C#N)C#N)Cl
InChI
InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
InChIKey
JJNZXLAFIPKXIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
17604
ChEBI ID
CHEMBL1256101
CAS Number
2698-41-1
TTD ID
D0S2GF
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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: 4158).
2 Tear gasses CN, CR, and CS are potent activators of the human TRPA1 receptor. Toxicol Appl Pharmacol. 2008 Sep 1;231(2):150-6.