Details of the Drug

General Information of Drug (ID: DM1TJXA)

Drug Name
CHLORIDE
Synonyms
chloride ion; 16887-00-6; Chloride(1-); Chloride anion; Chlorine, ion; UNII-Q32ZN48698; Hydrochloric acid, ion(1-); Chlorid; CHEMBL19429; Cl-; CHEBI:17996; Q32ZN48698; Chlorides; Chloride ions; Chloride (ion); Perchloride; Chlorine anion; Chlorine ion; Chloride (Cl-); Chlorine(1-); Chlorine ion(1-); Chloride ion (1-); Chlorine, ion (Cl1-); AC1L18YJ; Cl(-); CTK0H5734; BDBM26979; VEXZGXHMUGYJMC-UHFFFAOYSA-M; c0884; AKOS015903642; FT-0755769; 3-Carbamoyl-1-ethoxymethylpyridinium chloride; 1-Butoxymethyl-3-carbamoyl-pyridinium
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 35.45
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
Cl-
IUPAC Name
chloride
Canonical SMILES
[Cl-]
InChI
InChI=1S/ClH/h1H/p-1
InChIKey
VEXZGXHMUGYJMC-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
312
ChEBI ID
CHEMBL17996
CAS Number
16887-00-6
UNII
Q32ZN48698
DrugBank ID
DB14547
TTD ID
D07QKK
INTEDE ID
DR1912
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Cytochrome P450 51 (Candi ERG11) TTTSOUD CP51_CANAL Modulator [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Band 3 anion transport protein (SLC4A1) OT3EFUK8 B3AT_HUMAN Regulation of Drug Effects [4]
Chloride anion exchanger (SLC26A3) OTBNK2U2 S26A3_HUMAN Regulation of Drug Effects [5]
Gamma-aminobutyric acid receptor subunit beta-2 (GABRB2) OTAOZIGX GBRB2_HUMAN Regulation of Drug Effects [6]
Gamma-aminobutyric acid receptor subunit beta-3 (GABRB3) OT80C3D4 GBRB3_HUMAN Regulation of Drug Effects [6]
H(+)/Cl(-) exchange transporter 3 (CLCN3) OTEEXNMU CLCN3_HUMAN Regulation of Drug Effects [7]
Pendrin (SLC26A4) OTXUTLVS S26A4_HUMAN Regulation of Drug Effects [8]
Secretin (SCT) OTV3MLOO SECR_HUMAN Regulation of Drug Effects [9]
Solute carrier family 22 member 6 (SLC22A6) OTKRCBVM S22A6_HUMAN Gene/Protein Processing [10]
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: 2339).
2 Isavuconazonium: first global approval. Drugs. 2015 May;75(7):817-22.
3 Metabolism of benzalkonium chlorides by human hepatic cytochromes P450. Chem Res Toxicol. 2019 Dec 16;32(12):2466-2478.
4 Lysine 539 of human band 3 is not essential for ion transport or inhibition by stilbene disulfonates. J Biol Chem. 1989 Nov 25;264(33):19607-13.
5 Acute regulation of the SLC26A3 congenital chloride diarrhoea anion exchanger (DRA) expressed in Xenopus oocytes. J Physiol. 2003 May 15;549(Pt 1):3-19. doi: 10.1113/jphysiol.2003.039818. Epub 2003 Mar 21.
6 A novel allosteric modulatory site on the GABAA receptor beta subunit. Neuron. 1994 Apr;12(4):775-82. doi: 10.1016/0896-6273(94)90330-1.
7 ClC-3 is a main component of background chloride channels activated under isotonic conditions by autocrine ATP in nasopharyngeal carcinoma cells. J Cell Physiol. 2011 Oct;226(10):2516-26. doi: 10.1002/jcp.22596.
8 Functional characterization of pendrin mutations found in the Israeli and Palestinian populations. Cell Physiol Biochem. 2011;28(3):477-84. doi: 10.1159/000335109. Epub 2011 Nov 18.
9 The influence of secretin on ion transport in the human jejunum. Gut. 1973 Jun;14(6):485-90. doi: 10.1136/gut.14.6.485.
10 The chloride dependence of the human organic anion transporter 1 (hOAT1) is blunted by mutation of a single amino acid. J Biol Chem. 2007 May 4;282(18):13402-9. doi: 10.1074/jbc.M609849200. Epub 2007 Mar 12.