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BMS-986339

CAT: 0931-T73155-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T73155-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2477873-64-4
Target
Others, Cytochromes P450, FXR
Related Pathways
Metabolism, Others
Bioactivity
BMS-986339 is an orally active, potent FXR agonist that engages His298 and ASN287 residues via H-bond formation. It is employed in research on primary biliary cirrhosis (PBC), primary sclerosing cholangitis (PSC), and nonalcoholic steatohepatitis (NASH) due to its anti-fibrosis properties.
Smiles
C(C)(C)(F)C1=NC(C23CCC(CN(C(=O)[C@H]4C[C@@](C(F)(F)F)(O)C4)C5=CC(=CC=C5)C6=CC=C(C(C)(C)O)C=C6)(CC2)CC3)=NO1
Molecular Formula
C35H41F4N3O4
Molecular Weight
643.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
CAS Number2477873-64-4
PubChem CID154683007
IUPAC NameN-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
Molecular FormulaC35H41F4N3O4
Molecular Weight643.7
XLogP6
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1090
SMILES
CC(C)(C1=CC=C(C=C1)C2=CC(=CC=C2)N(CC34CCC(CC3)(CC4)C5=NOC(=N5)C(C)(C)F)C(=O)C6CC(C6)(C(F)(F)F)O)O
InChI
InChI=1S/C35H41F4N3O4/c1-30(2,36)29-40-28(41-46-29)33-15-12-32(13-16-33,14-17-33)21-42(27(43)24-19-34(45,20-24)35(37,38)39)26-7-5-6-23(18-26)22-8-10-25(11-9-22)31(3,4)44/h5-11,18,24,44-45H,12-17,19-21H2,1-4H3
InChIKey
AEMZJBZKICOPPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
CAS: 2477873-64-4
CID: 154683007
Formula: C35H41F4N3O4
MW: 643.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.7
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass643.30331945
Monoisotopic Mass643.30331945
Topological Polar Surface Area99.7 Ų
Heavy Atom Count46
Formal Charge0
Complexity1090
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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