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Chemical structure of BMS-986251

GC70768

BMS-986251

Also known as (1R,3S,4R)-4-[(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]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid

BMS-986251 is an orally active and selective RORγt inverse agonist with an EC50 of 12 nM for RORγt GAL4

ChemicalCAS2460133-35-9MW667.61FormulaC30H29F8NO5S
CAS number
2460133-35-9
Molecular weight
667.61
Formula
C30H29F8NO5S
InChIKey
JQORWGARJVSRBA-QOTTZFGFSA-N
Catalogue number
GC70768
Brand
GLPBIO
Computed properties PubChem CID 132123624 · XLogP 6.1 · TPSA 100 Ų · H-bond donors 1
XLogP
6.1
TPSA
100 Ų
H-bond donors
1
H-bond acceptors
13
Rotatable bonds
5
Heavy atoms
45

SMILES C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCC4=C3C=CC(=C4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)C5=CC=C(C=C5)F)C(=O)O

Computed descriptors from PubChem (CID 132123624), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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