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
CHEBI:59059
CAS Number
624-83-9
DrugBank ID
DB12765
TTD ID
D07PNM

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
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [3]
Cyclin-dependent kinase 2 (CDK2) OTB5DYYZ CDK2_HUMAN Gene/Protein Processing [3]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [3]
G1/S-specific cyclin-E1 (CCNE1) OTLD7UID CCNE1_HUMAN Gene/Protein Processing [3]
Interferon gamma (IFNG) OTXG9JM7 IFNG_HUMAN Gene/Protein Processing [4]
Interleukin-10 (IL10) OTIRFRXC IL10_HUMAN Gene/Protein Processing [4]
Interleukin-2 (IL2) OTGI4NSA IL2_HUMAN Gene/Protein Processing [4]
Interleukin-4 (IL4) OTOXBWAU IL4_HUMAN Gene/Protein Processing [4]
Methylated-DNA--protein-cysteine methyltransferase (MGMT) OT40A9WH MGMT_HUMAN Gene/Protein Processing [5]
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: 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 In utero exposure to methyl isocyanate in the Bhopal gas disaster: evidence of persisting hyperactivation of immune system two decades later. Occup Environ Med. 2009 Apr;66(4):279. doi: 10.1136/oem.2008.041517.
5 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.