JD5037   Click here for help

GtoPdb Ligand ID: 10690

Synonyms: JD-5037
Compound class: Synthetic organic
Comment: JD5037 is a peripherally restricted (PR) cannabinoid-1 receptor blocker (CB1R antagonist).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 125.6
Molecular weight 571.12
XLogP 5.57
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)/C(=N\[C@H](C(=O)N)C(C)C)/NS(=O)(=O)c1ccc(cc1)Cl
Isomeric SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)/C(=N\[C@H](C(=O)N)C(C)C)/NS(=O)(=O)c1ccc(cc1)Cl
InChI InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/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 JD5037
Other databases
CAS Registry No. 1392116-14-1
GtoPdb PubChem SID 404859137
PubChem CID 66553204
Search Google for chemical match using the InChIKey GTCSIQFTNPTSLO-RPWUZVMVSA-N
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UniChem Compound Search for chemical match using the InChIKey GTCSIQFTNPTSLO-RPWUZVMVSA-N
UniChem Connectivity Search for chemical match using the InChIKey GTCSIQFTNPTSLO-RPWUZVMVSA-N