Details of the Drug

General Information of Drug (ID: DME4JGF)

Drug Name
methyl isocyanate
Synonyms isocyanatomethane; methyl carbonimide; isocyanic acid
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) 57.05
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C2H3NO
IUPAC Name
methylimino(oxo)methane
Canonical SMILES
CN=C=O
InChI
InChI=1S/C2H3NO/c1-3-2-4/h1H3
InChIKey
HAMGRBXTJNITHG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12228
ChEBI ID
CHEMBL59059
CAS Number
624-83-9
UNII
C588JJ4BV9
DrugBank ID
DB12765
TTD ID
D07PNM
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [3]
Methylated-DNA--protein-cysteine methyltransferase (MGMT) OT40A9WH MGMT_HUMAN Gene/Protein Processing [4]
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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: 6290).
2 Transient receptor potential ankyrin 1 antagonists block the noxious effects of toxic industrial isocyanates and tear gases. FASEB J. 2009 Apr;23(4):1102-14.
3 Mitochondrial oxidative stress elicits chromosomal instability after exposure to isocyanates in human kidney epithelial cells. Free Radic Res. 2009 Aug;43(8):718-28. doi: 10.1080/10715760903037699.
4 1,2-Bis(methylsulfonyl)-1-(2-chloroethyl)-2-[(methylamino)carbonyl]hydrazine (VNP40101M): II. Role of O6-alkylguanine-DNA alkyltransferase in cytotoxicity. Cancer Chemother Pharmacol. 2004 Apr;53(4):288-95. doi: 10.1007/s00280-003-0739-0. Epub 2003 Dec 17.