HEC96719

CAT: 0013-GTR19240151-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19240151-02Size:10 mg

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Description

HEC96719 is a tricyclic farnesoid X receptor agonist (FXR agonist) for treatment of non-alcoholic steatohepatitis. HEC96719 exhibits excellent potency superior to GW4064 and obeticholic acid in in vitro and in vivo assays of FXR activation. It also shows higher FXR selectivity and more favorable tissue distribution dominantly in liver and intestine. Preclinical data on pharmacokinetic properties, efficacy, and safety profiles overall indicate that HEC96719 is a promising drug candidate for NASH treatment.

CAS Number

2181834-03-5

Purity

0.98

Smiles

ClC1C=CC=C (C=1C1C (COC2C=CC3=C (C4 (CC5C=CC (C (=O) O) =CC=5O3) CC4) N=2) =C (C2CC2) ON=1) Cl

Molecular Formula

C29H22Cl2N2O5

Molecular Weight

549.404

Notes

For research use only.

Chemical Information

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid

CAS Number	2181834-03-5
PubChem CID	138675487
IUPAC Name	3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid
Molecular Formula	C29H22Cl2N2O5
Molecular Weight	549.4
XLogP	6.3
Topological Polar Surface Area	94.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	38
Formal Charge	0
Complexity	877

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=NC5=C(C=C4)OC6=C(CC57CC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C29H22Cl2N2O5/c30-19-2-1-3-20(31)24(19)25-18(26(38-33-25)15-4-5-15)14-36-23-9-8-21-27(32-23)29(10-11-29)13-17-7-6-16(28(34)35)12-22(17)37-21/h1-3,6-9,12,15H,4-5,10-11,13-14H2,(H,34,35)

InChIKey

JZJOXLSYULKNLW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2181834-03-5

CID: 138675487

Formula: C29H22Cl2N2O5

MW: 549.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	549.4
XLogP3	6.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	548.0905772
Monoisotopic Mass	548.0905772
Topological Polar Surface Area	94.7 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	877
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

Alternative Products

Catalog	Name
HY-153114-01	HEC96719

HEC96719

Chemical Information

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