compound 32 [PMID: 31638797]   Click here for help

GtoPdb Ligand ID: 10528

Synonyms: example 69 [WO2016179460A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 32 is reported as a potent and selective inverse agonist of RORγt [2]. It exhibits in vivo activity. Compound 32 is one of the tricyclic sulfone RORγ modulators claimed in Bristol-Myers Squibb's patent WO2016179460A1 [1].
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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 7
Topological polar surface area 125.58
Molecular weight 675.1
XLogP 4.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)S(=O)(=O)C12CCN(C1CCc1c2ccc(c1)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C1(O)CCS(=O)(=O)CC1
Isomeric SMILES Fc1ccc(cc1)S(=O)(=O)[C@@]12CCN([C@@H]1CCc1c2ccc(c1)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C1(O)CCS(=O)(=O)CC1
InChI InChI=1S/C27H25F8NO6S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-36(22(37)23(38)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(29,26(30,31)32)27(33,34)35/h2-7,15,21,38H,1,8-14H2/t21-,24-/m1/s1
InChI Key ONXFNBOZJKXCNC-ZJSXRUAMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
Synonyms Click here for help
example 69 [WO2016179460A1]
Database Links Click here for help
GtoPdb PubChem SID 387065610
PubChem CID 122669265
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