AM6545   Click here for help

GtoPdb Ligand ID: 10029

Synonyms: AM 6545 | AM-6545
Compound class: Synthetic organic
Comment: High affinity and selective CB1 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 1
Rotatable bonds 6
Topological polar surface area 115.95
Molecular weight 555.09
XLogP 4.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCCC#Cc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCS(=O)(=O)CC1
Isomeric SMILES N#CCCC#Cc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCS(=O)(=O)CC1
InChI InChI=1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-33(23-11-10-21(27)17-22(23)28)25(18)20-8-6-19(7-9-20)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)
InChI Key XBHQLFVDGLPBCK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrazole-3-carboxamide
Synonyms Click here for help
AM 6545 | AM-6545
Database Links Click here for help
CAS Registry No. 1245626-05-4
GtoPdb PubChem SID 375973217
PubChem CID 46912919
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Tocris
AM 6545
Cat. No. 5443