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BPyO-34

CAT: 0931-T68430-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T68430-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
890601-68-0
Target
Others
Related Pathways
Others
Bioactivity
BPyO-34 is a novel apoptosis signal-regulating kinase 1 (ASK1) inhibitor with IC50 of 0.52μM in vitro in kinase assay.
Smiles
C(=O)(C=1C(N(C(=O)C1O)C2=NC=3C(S2)=CC(F)=CC3)C4=CC(OCCC(C)C)=CC=C4)C=5C=C6C(=CC5)OC(C)C6
Molecular Formula
C32H29FN2O5S
Molecular Weight
572.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(6-Fluoro-benzothiazol-2-yl)-3-hydroxy-5-[3-(3-methyl-butoxy)-phenyl]-4-(2-methyl-2,3-dihydro-benzofuran-5-carbonyl)-1,5-dihydro-pyrrol-2-one
CAS Number890601-68-0
PubChem CID73262333
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
Molecular FormulaC32H29FN2O5S
Molecular Weight572.6
XLogP7.5
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1020
SMILES
CC1CC2=C(O1)C=CC(=C2)C(=C3C(N(C(=O)C3=O)C4=NC5=C(S4)C=C(C=C5)F)C6=CC(=CC=C6)OCCC(C)C)O
InChI
InChI=1S/C32H29FN2O5S/c1-17(2)11-12-39-23-6-4-5-19(15-23)28-27(29(36)20-7-10-25-21(14-20)13-18(3)40-25)30(37)31(38)35(28)32-34-24-9-8-22(33)16-26(24)41-32/h4-10,14-18,28,36H,11-13H2,1-3H3
InChIKey
UALADMMSEFWDHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(6-Fluoro-benzothiazol-2-yl)-3-hydroxy-5-[3-(3-methyl-butoxy)-phenyl]-4-(2-methyl-2,3-dihydro-benzofuran-5-carbonyl)-1,5-dihydro-pyrrol-2-one
CAS: 890601-68-0
CID: 73262333
Formula: C32H29FN2O5S
MW: 572.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.6
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass572.17812137
Monoisotopic Mass572.17812137
Topological Polar Surface Area117 Ų
Heavy Atom Count41
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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