TM38837   Click here for help

GtoPdb Ligand ID: 8705

Synonyms: TM-38837
Compound class: Synthetic organic
Comment: TM38837 is a peripherally restricted cannabinoid 1 receptor (CB1) inverse agonist [1]. Note that we had an incorrect structure for TM38837 prior to March 2024. This has now been corrected to display the structure disclosed in [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 93.81
Molecular weight 586.4
XLogP 4.45
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES C[C@H](C1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=NN(C3=C(C=CC=C3)Cl)C(=C2CC4=NNN=N4)C5=CC=C(C=C5)Cl
Isomeric SMILES C[C@@H](NC(=O)C1=NN(C(=C1CC2=NNN=N2)C3=CC=C(Cl)C=C3)C4=CC=CC=C4Cl)C5=CC=C(C=C5)C(F)(F)F
InChI InChI=1S/C27H20Cl2F3N7O/c1-15(16-6-10-18(11-7-16)27(30,31)32)33-26(40)24-20(14-23-34-37-38-35-23)25(17-8-12-19(28)13-9-17)39(36-24)22-5-3-2-4-21(22)29/h2-13,15H,14H2,1H3,(H,33,40)(H,34,35,37,38)/t15-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand TM38837
Other databases
GtoPdb PubChem SID 252166905
PubChem CID 66772777
Search Google for chemical match using the InChIKey DANBLBWVACCFGQ-OAHLLOKOSA-N
Search Google for chemicals with the same backbone DANBLBWVACCFGQ
UniChem Compound Search for chemical match using the InChIKey DANBLBWVACCFGQ-OAHLLOKOSA-N
UniChem Connectivity Search for chemical match using the InChIKey DANBLBWVACCFGQ-OAHLLOKOSA-N