BMS-986318

CAT: 0931-T69686-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T69686-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2314378-09-9

Target

FXR, Others

Related Pathways

Others, Metabolism

Bioactivity

BMS-986318 is a potent nonbile acid FXR agonist with EC50 values of 53 nM (FXR Gal4) and 350 nM (SRC-1 recruitment assays) . It has a favorable ADME profile and demonstrates effectiveness in mouse models of liver cholestasis and fibrosis caused by bile duct ligation. BMS-986318 is used in research on nonalcoholic steatohepatitis.

Smiles

ClC=1C(C=2C(C=3CC4(C3)CCN(CC4)C5=CC6=C(C=C5)N=C(C(O)=O)C=C6C(F)(F)F)=C(ON2)C7CC7)=C(Cl)C=NC1

Molecular Formula

C30H23Cl2F3N4O3

Molecular Weight

615.43

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Bms-986318

CAS Number	2314378-09-9
PubChem CID	138592025
IUPAC Name	6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
Molecular Formula	C30H23Cl2F3N4O3
Molecular Weight	615.4
XLogP	6.5
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	42
Formal Charge	0
Complexity	1060

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=NC=C3Cl)Cl)C4=CC5(C4)CCN(CC5)C6=CC7=C(C=C6)N=C(C=C7C(F)(F)F)C(=O)O

InChI

InChI=1S/C30H23Cl2F3N4O3/c31-20-13-36-14-21(32)25(20)26-24(27(42-38-26)15-1-2-15)16-11-29(12-16)5-7-39(8-6-29)17-3-4-22-18(9-17)19(30(33,34)35)10-23(37-22)28(40)41/h3-4,9-11,13-15H,1-2,5-8,12H2,(H,40,41)

InChIKey

WPGAVSDZYIRUGE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2314378-09-9

CID: 138592025

Formula: C30H23Cl2F3N4O3

MW: 615.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	615.4
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	614.1099305
Monoisotopic Mass	614.1099305
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1060
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	1
Compound Is Canonicalized	Yes

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BMS-986318

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