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BMS-986313

CAT: 0013-GTR19210245-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210245-03Size:100 mg
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Description
BMS-986313 is a potent and selective inverse agonist of the RORγt nuclear receptor, demonstrating an EC50 of 3.6 nM in biochemical assays and 50 nM in cellular reporter assays. This small molecule is a valuable research tool for investigating Th17 cell biology and autoimmune pathologies in both in vitro and in vivo experimental models.
CAS Number
2226319-10-2
Smiles
S (=O) (=O) ([C@]12C=3C (=CC (C (C (F) (F) F) (C (F) (F) F) F) =CC3) CC[C@]1 ([C@H] (NC (C (C) (C) O) =O) CC2) [H]) C4=CC=C (F) C=C4
Molecular Formula
C26H25F8NO4S
Molecular Weight
599.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
CAS Number2226319-10-2
PubChem CID134491220
IUPAC NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
Molecular FormulaC26H25F8NO4S
Molecular Weight599.5
XLogP5.3
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity1050
SMILES
CC(C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCC3=C2C=CC(=C3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C26H25F8NO4S/c1-22(2,37)21(36)35-20-11-12-23(40(38,39)17-7-5-16(27)6-8-17)18-10-4-15(13-14(18)3-9-19(20)23)24(28,25(29,30)31)26(32,33)34/h4-8,10,13,19-20,37H,3,9,11-12H2,1-2H3,(H,35,36)/t19-,20+,23+/m0/s1
InChIKey
JZUVTKBHDNIOHD-MIZPHKNDSA-N
Chemical Structure
2D Structure
2D structure of N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
CAS: 2226319-10-2
CID: 134491220
Formula: C26H25F8NO4S
MW: 599.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.5
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass599.13765475
Monoisotopic Mass599.13765475
Topological Polar Surface Area91.9 Ų
Heavy Atom Count40
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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