Details of the Drug

General Information of Drug (ID: DMSGBQA)

Drug Name
chloropicrin
Synonyms trichloronitromethane; nitrotrichloromethane
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) 164.37
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
CCl3NO2
IUPAC Name
trichloro(nitro)methane
Canonical SMILES
C([N+](=O)[O-])(Cl)(Cl)Cl
InChI
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7
InChIKey
LFHISGNCFUNFFM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6423
ChEBI ID
CHEMBL39285
CAS Number
76-06-2
TTD ID
D0J2UJ
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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
10 kDa heat shock protein, mitochondrial (HSPE1) OT7JSZLB CH10_HUMAN Gene/Protein Processing [3]
14 kDa phosphohistidine phosphatase (PHPT1) OTFYWNFX PHP14_HUMAN Gene/Protein Processing [3]
14-3-3 protein sigma (SFN) OTLJCZ1U 1433S_HUMAN Gene/Protein Processing [3]
14-3-3 protein theta OTWG7F3H 1433T_HUMAN Gene/Protein Processing [3]
14-3-3 protein zeta/delta OT2TKG9P 1433Z_HUMAN Gene/Protein Processing [3]
26S proteasome complex subunit SEM1 (SEM1) OTASLBM1 SEM1_HUMAN Gene/Protein Processing [3]
26S proteasome non-ATPase regulatory subunit 12 (PSMD12) OTWICA51 PSD12_HUMAN Gene/Protein Processing [3]
26S proteasome non-ATPase regulatory subunit 14 (PSMD14) OTJWHMZ5 PSDE_HUMAN Gene/Protein Processing [3]
26S proteasome regulatory subunit 7 (PSMC2) OTJ4V337 PRS7_HUMAN Gene/Protein Processing [3]
3',5'-cyclic-AMP phosphodiesterase 4C (PDE4C) OTI8VMHZ PDE4C_HUMAN Gene/Protein Processing [3]
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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: 6292).
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 Transcriptomic analysis of human primary bronchial epithelial cells after chloropicrin treatment. Chem Res Toxicol. 2015 Oct 19;28(10):1926-35.