MK-0159   Click here for help

GtoPdb Ligand ID: 12111

Synonyms: compound 37 [PMID: 35762533] | MK0159
Compound class: Synthetic organic
Comment: MK-0159 is an orally bioavailable, small molecule inhibitor of CD38's enzymatic activity [1]. It was developed to help determine the protective potential of CD38 inhibition in ischemia/reperfusion injury.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 117.37
Molecular weight 400.16
XLogP 2.21
No. Lipinski's rules broken 0
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Canonical SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(nc2c1cc[nH]2)c1scnc1
Isomeric SMILES O=C(c1c2c([nH]cc2)nc(c2cncs2)c1)N[C@H]1CC[C@H](OCCOC)CC1
InChI InChI=1S/C20H24N4O3S/c1-26-8-9-27-14-4-2-13(3-5-14)23-20(25)16-10-17(18-11-21-12-28-18)24-19-15(16)6-7-22-19/h6-7,10-14H,2-5,8-9H2,1H3,(H,22,24)(H,23,25)/t13-,14-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 37 [PMID: 35762533] | MK0159
Database Links Click here for help
GtoPdb PubChem SID 472319233
PubChem CID 156339417
Search Google for chemical match using the InChIKey JUVJFMVGYBBDKN-HDJSIYSDSA-N
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UniChem Connectivity Search for chemical match using the InChIKey JUVJFMVGYBBDKN-HDJSIYSDSA-N