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
SMILES / InChI / InChIKey
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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
InChI Key GTCSIQFTNPTSLO-RPWUZVMVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
Synonyms Click here for help
JD-5037
Database Links Click here for help
CAS Registry No. 1392116-14-1
GtoPdb PubChem SID 404859137
PubChem CID 66553204
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