ML277   Click here for help

GtoPdb Ligand ID: 7666

Synonyms: ML 277 | ML-277
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 125.22
Molecular weight 471.13
XLogP 4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)c1csc(n1)NC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)C
Isomeric SMILES COc1ccc(cc1)c1csc(n1)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(cc1)C
InChI InChI=1S/C23H25N3O4S2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27)/t21-/m1/s1
InChI Key OXQNLLVUVDAEHC-OAQYLSRUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
Synonyms Click here for help
ML 277 | ML-277
Database Links Click here for help
ChEMBL Ligand CHEMBL2070953
GtoPdb PubChem SID 223366001
PubChem CID 53347902
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Tocris
ML 277
Cat. No. 4777