mavoglurant   Click here for help

GtoPdb Ligand ID: 7586

Synonyms: AFQ-056
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 49.77
Molecular weight 313.17
XLogP 3.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)N1CCC2C1CCCC2(O)C#Cc1cccc(c1)C
Isomeric SMILES COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C
InChI InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
InChI Key ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
International Nonproprietary Names Click here for help
INN number INN
9395 mavoglurant
Synonyms Click here for help
AFQ-056
Database Links Click here for help
CAS Registry No. 543906-09-8 (source: Scifinder)
ChEMBL Ligand CHEMBL3087515
GtoPdb PubChem SID 223365921
PubChem CID 9926832
RCSB PDB Ligand 2U8
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Wikipedia Mavoglurant