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FXR/TGR5 agonist 1

CAT: 0013-GTR19189490-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189490-01Size:25 mg
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Description
FXR/TGR5 agonist 1
CAS Number
2677689-72-2
Field of Research
Immunology & Inflammation; Pharmacology & Drug Discovery, Metabolism Research, Pharmacology & Drug Discovery
Smiles
COc1cc (Cl) cc (c1) N (CC12CCC (CC1) (CC2) c1ccc (OC) c (c1) C#N) C (=O) c1ccncc1C
Molecular Formula
C31H32ClN3O3
Molecular Weight
530.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

FXR/TGR5 agonist 1
CAS Number2677689-72-2
PubChem CID156762769
IUPAC NameN-(3-chloro-5-methoxyphenyl)-N-[[4-(3-cyano-4-methoxyphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylpyridine-4-carboxamide
Molecular FormulaC31H32ClN3O3
Molecular Weight530.1
XLogP6.6
Topological Polar Surface Area75.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity864
SMILES
CC1=C(C=CN=C1)C(=O)N(CC23CCC(CC2)(CC3)C4=CC(=C(C=C4)OC)C#N)C5=CC(=CC(=C5)Cl)OC
InChI
InChI=1S/C31H32ClN3O3/c1-21-19-34-13-6-27(21)29(36)35(25-15-24(32)16-26(17-25)37-2)20-30-7-10-31(11-8-30,12-9-30)23-4-5-28(38-3)22(14-23)18-33/h4-6,13-17,19H,7-12,20H2,1-3H3
InChIKey
JTGBSPOXKVOUHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of FXR/TGR5 agonist 1
CAS: 2677689-72-2
CID: 156762769
Formula: C31H32ClN3O3
MW: 530.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.1
XLogP36.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass529.2132196
Monoisotopic Mass529.2132196
Topological Polar Surface Area75.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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