CGP-37157   Click here for help

GtoPdb Ligand ID: 11611

Synonyms: CGP37157
Compound class: Synthetic organic
Comment: CGP-37157 is an inhibitor of the mitochondrial Na+/Ca2+ exchanger NCLX (NKCX6; SLC8B1) [2]. Drawbacks of this inhibitor include its low efficacy, lack of selectivity and poor aqueous solubility [1]. Improved CGP-37157 analogues are reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 54.4
Molecular weight 322.99
XLogP 3.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CSC(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
Isomeric SMILES O=C1CSC(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
InChI InChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19)
InChI Key KQEPIRKXSUIUTH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
Synonyms Click here for help
CGP37157
Database Links Click here for help
BindingDB Ligand 50139422
ChEMBL Ligand CHEMBL1495071
GtoPdb PubChem SID 442878645
PubChem CID 2688
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