Details of the Drug

General Information of Drug (ID: DMLB3RT)

Drug Name
1,6-hexamethylene diisocyanate
Synonyms HMDI; HDI
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) 168.19
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H12N2O2
IUPAC Name
1,6-diisocyanatohexane
Canonical SMILES
C(CCCN=C=O)CCN=C=O
InChI
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChIKey
RRAMGCGOFNQTLD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13192
ChEBI ID
CHEMBL53578
CAS Number
822-06-0
TTD ID
D0UD7H
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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
AMP deaminase 3 (AMPD3) OT5SP1KJ AMPD3_HUMAN Gene/Protein Processing [3]
Aquaporin-10 (AQP10) OT8Q5UWS AQP10_HUMAN Gene/Protein Processing [4]
Arylamine N-acetyltransferase 2 (NAT2) OTBPDQOY ARY2_HUMAN Drug Response [5]
ATP-dependent RNA helicase DHX29 (DHX29) OT0NDSOE DHX29_HUMAN Gene/Protein Processing [4]
Cell adhesion molecule DSCAML1 (DSCAML1) OT7QURQT DSCL1_HUMAN Post-Translational Modifications [6]
Copper transport protein ATOX1 (ATOX1) OT05LF59 ATOX1_HUMAN Post-Translational Modifications [6]
Cytochrome c oxidase assembly factor 1 homolog (COA1) OTHSX40F COA1_HUMAN Post-Translational Modifications [6]
Cytospin-B (SPECC1) OTPEML48 CYTSB_HUMAN Post-Translational Modifications [6]
F-box/WD repeat-containing protein 4 (FBXW4) OTEGSZOX FBXW4_HUMAN Post-Translational Modifications [6]
FERM, ARHGEF and pleckstrin domain-containing protein 1 (FARP1) OTL1EBTM FARP1_HUMAN Post-Translational Modifications [6]
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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: 6291).
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 Gene expressions changes in bronchial epithelial cells: markers for respiratory sensitizers and exploration of the NRF2 pathway. Toxicol In Vitro. 2014 Mar;28(2):209-17.
4 Gene profiles of THP-1 macrophages after in vitro exposure to respiratory (non-)sensitizing chemicals: identification of discriminating genetic markers and pathway analysis. Toxicol In Vitro. 2009 Sep;23(6):1151-62. doi: 10.1016/j.tiv.2009.06.007. Epub 2009 Jun 13.
5 N-Acetyltransferase genotypes as modifiers of diisocyanate exposure-associated asthma risk. Pharmacogenetics. 2002 Apr;12(3):227-33. doi: 10.1097/00008571-200204000-00007.
6 DNA methylation modifies urine biomarker levels in 1,6-hexamethylene diisocyanate exposed workers: a pilot study. Toxicol Lett. 2014 Dec 1;231(2):217-26. doi: 10.1016/j.toxlet.2014.10.024. Epub 2014 Oct 22.