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BMS-986251

CAT: 0013-GTR19189058-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189058-02Size:50 mg
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Description
BMS-986251
CAS Number
2460133-35-9
Field of Research
Immunology & Inflammation, Metabolism Research
Smiles
[H][C@@]12CCc3cc (ccc3[C@@]1 (CCN2C (=O) [C@@H]1CC[C@H] (C[C@@H]1C) C (O) =O) S (=O) (=O) c1ccc (F) cc1) C (F) (C (F) (F) F) C (F) (F) F
Molecular Formula
C30H29F8NO5S
Molecular Weight
667.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bms-986251

BMS-986251 is under investigation in clinical trial NCT03329885 (A Study of Experimental Medication BMS-986251, Taken by Mouth, in Healthy Participants and Patients With Average to Very Serious Psoriasis).

CAS Number2460133-35-9
PubChem CID132123624
IUPAC Name(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
Molecular FormulaC30H29F8NO5S
Molecular Weight667.6
XLogP6.1
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity1230
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
InChI
InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
InChIKey
JQORWGARJVSRBA-QOTTZFGFSA-N
Chemical Structure
2D Structure
2D structure of Bms-986251
CAS: 2460133-35-9
CID: 132123624
Formula: C30H29F8NO5S
MW: 667.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight667.6
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass667.16386950
Monoisotopic Mass667.16386950
Topological Polar Surface Area100 Ų
Heavy Atom Count45
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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