Details of the Drug

General Information of Drug (ID: DMNALMF)

Drug Name
trichloroethanol
Synonyms
2,2,2-TRICHLOROETHANOL; Trichloroethanol; 115-20-8; Trichlorethanol; Trichloroethyl alcohol; Ethanol, 2,2,2-trichloro-; 2,2,2-Trichloro-1-ethanol; (Hydroxymethyl)trichloromethane; 2,2,2-Trichloroethyl alcohol; 2,2,2-Trichloroethan-1-ol; C2H3Cl3O; UNII-AW835AJ62N; NSC 66407; beta-trichloroethanol; CCRIS 6763; CCl3CH2OH; EINECS 204-071-0; 2,2,2-trichloro-ethanol; 2,2,2-tris-chloroethanol; BRN 1697495; AW835AJ62N; CHEBI:28094; KPWDGTGXUYRARH-UHFFFAOYSA-N; .beta.,.beta.,.beta-Trichloroethanol; 2,2,2-Trichloroethanol, 99%; 4yas
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) 149.4
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C2H3Cl3O
IUPAC Name
2,2,2-trichloroethanol
Canonical SMILES
C(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
InChIKey
KPWDGTGXUYRARH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8259
ChEBI ID
CHEBI:28094
CAS Number
115-20-8
TTD ID
D06IRE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Modulator (allosteric modulator) [2]
5-HT 3B receptor (HTR3B) TTR6K75 5HT3B_HUMAN Modulator (allosteric modulator) [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Estrogen receptor beta (ESR2) OTXNR2WQ ESR2_HUMAN Protein Interaction/Cellular Processes [4]
Interleukin-1 alpha (IL1A) OTPSGILV IL1A_HUMAN Gene/Protein Processing [5]
Interleukin-6 (IL6) OTUOSCCU IL6_HUMAN Gene/Protein Processing [5]
Matrix metalloproteinase-9 (MMP9) OTB2QDAV MMP9_HUMAN Gene/Protein Processing [6]
Metalloproteinase inhibitor 1 (TIMP1) OTOXC51H TIMP1_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 3B receptor (HTR3B) DTT HTR3B 3.82E-01 0.04 0.1
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 2293).
2 Arginine 246 of the pretransmembrane domain 1 region alters 2,2,2-trichloroethanol action in the 5-hydroxytryptamine3A receptor. J Pharmacol Exp Ther. 2008 Mar;324(3):1011-8.
3 Co-expression of the 5-HT(3B) subunit with the 5-HT(3A) receptor reduces alcohol sensitivity. Brain Res Mol Brain Res. 2005 Dec 14;142(2):146-50.
4 Relationship between estrogen receptor-binding and estrogenic activities of environmental estrogens and suppression by flavonoids. Biosci Biotechnol Biochem. 2002 Jul;66(7):1479-87. doi: 10.1271/bbb.66.1479.
5 Cytokine expression in trichloroethylene-induced hypersensitivity dermatitis: an in vivo and in vitro study. Toxicol Lett. 2012 Nov 23;215(1):31-9. doi: 10.1016/j.toxlet.2012.09.018. Epub 2012 Oct 2.
6 Trichloroethanol up-regulates matrix metalloproteinase-9 and tissue inhibitor of metalloproteinase-1 in HaCaT cells. Toxicol In Vitro. 2011 Dec;25(8):1638-43. doi: 10.1016/j.tiv.2011.06.015. Epub 2011 Jun 30.