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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:17996
CAS Number: 16887-00-6
TTD ID: D07QKK
INTEDE ID: DR1912

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]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[3]

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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]
Chloride channel protein 2 (CLCN2)	OTBUHK0B	CLCN2_HUMAN	Regulation of Drug Effects	[6]
Cystic fibrosis transmembrane conductance regulator (CFTR)	OT6B22QH	CFTR_HUMAN	Regulation of Drug Effects	[7]
Gamma-aminobutyric acid receptor subunit beta-2 (GABRB2)	OTAOZIGX	GBRB2_HUMAN	Regulation of Drug Effects	[8]
Gamma-aminobutyric acid receptor subunit beta-3 (GABRB3)	OT80C3D4	GBRB3_HUMAN	Regulation of Drug Effects	[8]
H(+)/Cl(-) exchange transporter 3 (CLCN3)	OTEEXNMU	CLCN3_HUMAN	Regulation of Drug Effects	[9]
Kininogen-1 (KNG1)	OT4X9LDE	KNG1_HUMAN	Regulation of Drug Effects	[10]
Pendrin (SLC26A4)	OTXUTLVS	S26A4_HUMAN	Regulation of Drug Effects	[11]
Proteinase-activated receptor 2 (F2RL1)	OTMRMJ8N	PAR2_HUMAN	Regulation of Drug Effects	[12]

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Molecular Interaction Atlas (MIA)

MIA Detail

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	SPI-0211 activates T84 cell chloride transport and recombinant human ClC-2 chloride currents. Am J Physiol Cell Physiol. 2004 Nov;287(5):C1173-83. doi: 10.1152/ajpcell.00528.2003. Epub 2004 Jun 22.
7	Increase in intracellular Cl- concentration by cAMP- and Ca2+-dependent stimulation of M1 collecting duct cells. Pflugers Arch. 2005 Feb;449(5):470-8. doi: 10.1007/s00424-004-1356-4. Epub 2004 Oct 29.
8	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.
9	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.
10	Interaction between bradykinin and natriuretic peptides via RGS protein activation in HEK-293 cells. Am J Physiol Cell Physiol. 2012 Dec 15;303(12):C1260-8. doi: 10.1152/ajpcell.00033.2012. Epub 2012 Oct 10.
11	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.
12	Activation of ion secretion via proteinase-activated receptor-2 in human colon. Am J Physiol Gastrointest Liver Physiol. 2002 Feb;282(2):G200-10. doi: 10.1152/ajpgi.00137.2001.