BMS-986104 (hydrochloride)

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Description

BMS-986104 hydrochloride is a selective S1P1 receptor partial agonist, and can be used for research of autoimmune diseases[1].

CAS Number

1622180-39-5

UNSPSC

12352005

Target

LPL Receptor

Type

Reference compound

Related Pathways

GPCR/G Protein

Applications

COVID-19-immunoregulation

Field of Research

Inflammation/Immunology

Assay Protocol

https://www.medchemexpress.com/bms-986104-hydrochloride.html

Solubility

10 mM in DMSO

Smiles

OC[C@@]1(C[C@@](CC1)([H])C2=CC=C(C[C@@H](CC3)CCCCCC)C3=C2)N.Cl

Molecular Formula

C22H36ClNO

Molecular Weight

365.98

References & Citations

[1]Dhar TG, et al. Identification and Preclinical Pharmacology of BMS-986104: A Differentiated S1P1 Receptor Modulator in Clinical Trials. ACS Med Chem Lett. 2016 Jan 19;7 (3) :283-8.|[2]Kandjani OJ, et al. S1PR1 modulators in multiple sclerosis: Efficacy, safety, comparison, and chemical structure insights. Eur J Med Chem. 2023 Mar 15;250:115182.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Phase 1

Chemical Information

Cyclopentanemethanol, 1-amino-3-((6R)-6-hexyl-5,6,7,8-tetrahydro-2-naphthalenyl)-, (1R,3S)-, hydrochloride

CAS Number	1622180-39-5
PubChem CID	131634975
IUPAC Name	[(1R,3S)-1-amino-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;hydrochloride
Molecular Formula	C22H36ClNO
Molecular Weight	366.0
Topological Polar Surface Area	46.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	25
Formal Charge	0
Complexity	384

SMILES

CCCCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(CO)N.Cl

InChI

InChI=1S/C22H35NO.ClH/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24;/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3;1H/t17-,21+,22-;/m1./s1

InChIKey

WCKKBCDBFSCZPU-VELQMZPHSA-N

Chemical Structure

2D Structure

CAS: 1622180-39-5

CID: 131634975

Formula: C22H36ClNO

MW: 366.0

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	366.0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	365.2485425
Monoisotopic Mass	365.2485425
Topological Polar Surface Area	46.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	384
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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BMS-986104 (hydrochloride)

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