ML193   Click here for help

GtoPdb Ligand ID: 9967

Synonyms: ML 193 | ML-193
Compound class: Synthetic organic
Comment: Selective GPR55 antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 135.46
Molecular weight 527.16
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(C)c2c(c1)c(cc(n2)c1ccccn1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
Isomeric SMILES Cc1cc(C)c2c(c1)c(cc(n2)c1ccccn1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
InChI InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)
InChI Key HTSLEZOTMYUPLU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-6,8-dimethyl-2-pyridin-2-ylquinoline-4-carboxamide
Synonyms Click here for help
ML 193 | ML-193
Database Links Click here for help
GtoPdb PubChem SID 374883854
PubChem CID 1261822
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Tocris
ML 193
Cat. No. 4860