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BEBT-908

CAT: 0931-T16529-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T16529-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1235449-52-1
Target
HDAC, PI3K
Related Pathways
DNA Damage/DNA Repair, PI3K/Akt/mTOR signaling, Chromatin/Epigenetic
Purity
0.9967
Bioactivity
BEBT-908 (PI3Kα inhibitor 1) is a selective PI3Kα inhibitor with an IC50 of less than 0.1 μM and also inhibits HDAC with an IC50 ranging from 0.1 μM to 1 μM.
Smiles
CNc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Molecular Formula
C23H25N9O3S
Molecular Weight
507.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bebt-908 free base

Ifupinostat is an inhibitor of both phosphoinositide 3-kinase (PI3K) and histone deacetylase (HDAC) enzymes, with potential antineoplastic activity. Upon administration, ifupinostat binds to and inhibits the activity and mediated signaling of both PI3K and HDAC. In addition, ifupinostat may also inhibit other signaling pathways. This may prevent growth of PI3K and/or HDAC-expressing tumor cells.

CAS Number1235449-52-1
PubChem CID59474330
IUPAC NameN-hydroxy-2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
Molecular FormulaC23H25N9O3S
Molecular Weight507.6
XLogP1.4
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity725
SMILES
CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO
InChI
InChI=1S/C23H25N9O3S/c1-24-18-4-3-14(10-25-18)20-28-17-9-16(36-19(17)21(29-20)32-5-7-35-8-6-32)13-31(2)23-26-11-15(12-27-23)22(33)30-34/h3-4,9-12,34H,5-8,13H2,1-2H3,(H,24,25)(H,30,33)
InChIKey
TWJZFXHSPBBPNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bebt-908 free base
CAS: 1235449-52-1
CID: 59474330
Formula: C23H25N9O3S
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass507.18010687
Monoisotopic Mass507.18010687
Topological Polar Surface Area170 Ų
Heavy Atom Count36
Formal Charge0
Complexity725
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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