BMS-823778 (hydrochloride)

CAT: 0804-HY-120643Size: 1 EachDry Ice: NoHazardous: No

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Description

BMS-823778 hydrochloride is a potent, selective and orally active 11β-HSD1 inhibitor with an IC50 of 2.3 nM against human 11β-HSD1[1].

CAS Number

1140898-87-8

UNSPSC

12352005

Hazard Statement

H302-H315-H319-H335

Target

11β-HSD

Type

Reference compound

Related Pathways

Metabolic Enzyme/Protease

Applications

Metabolism-protein/nucleotide metabolism

Field of Research

Metabolic Disease

Assay Protocol

https://www.medchemexpress.com/bms-823778-hydrochloride.html

Solubility

10 mM in DMSO

Smiles

CC(O)(C1=CC=CN2C1=NN=C2C3(C4=CC=C(Cl)C=C4)CC3)C.Cl

Molecular Formula

C18H19Cl2N3O

Molecular Weight

364.27

Precautions

P261-P280-P302+P352

References & Citations

[1]Li J, et al. Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD-1) . ACS Med Chem Lett. 2018 Nov 13;9 (12) :1170-1174.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Phase 2

Chemical Information

Bms-823778

an inhibitor of 11beta-hydroxysteroid dehydrogenase type 1; structure in first source

CAS Number	1140898-87-8
PubChem CID	54669979
IUPAC Name	2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrochloride
Molecular Formula	C18H19Cl2N3O
Molecular Weight	364.3
Topological Polar Surface Area	50.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	446

SMILES

CC(C)(C1=CC=CN2C1=NN=C2C3(CC3)C4=CC=C(C=C4)Cl)O.Cl

InChI

InChI=1S/C18H18ClN3O.ClH/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;/h3-8,11,23H,9-10H2,1-2H3;1H

InChIKey

MQBBSMNIRWXALO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1140898-87-8

CID: 54669979

Formula: C18H19Cl2N3O

MW: 364.3

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	364.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	363.0905176
Monoisotopic Mass	363.0905176
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	446
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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-823778 (hydrochloride)

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