[3H]SR 121463A   

GtoPdb Ligand ID: 2234

Synonyms: [3H]-SR121463A
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 132.09
Molecular weight 643.29
XLogP 3.53
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCOc1ccc2c(c1)C1(CCC(CC1)OCCN1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=O)NC(C)(C)C
Isomeric SMILES CCOc1ccc2c(c1)C1(CCC(CC1)OCCN1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=O)NC(C)(C)C
InChI InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)
InChI Key QKXJWFOKVQWEDZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxybenzamide
Synonyms
[3H]-SR121463A
Database Links
ChEMBL Ligand CHEMBL1628660
GtoPdb PubChem SID 135651208
PubChem CID 158348
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