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B026

CAT: 0931-T63940-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63940-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2379416-48-3
Target
Others, Histone Acetyltransferase
Related Pathways
Others, Chromatin/Epigenetic
Bioactivity
B026 is a selective, orally active inhibitor of p300/CBP histone acetyltransferase (p300/CBP HAT) that acts on p300 (IC50: 1.8 nM) and CBP (IC50: 9.5 nM) . b026 exhibits anticancer effects on androgen receptor positive (AR+) prostate cancer cells.
Smiles
O=C1[C@]2(C=3C(CC2)=CC(=CC3)C4=CN(C)N=C4)NC(=O)N1CC(=O)N5[C@H](C(F)(F)F)COC=6C(C5)=CC(F)=CC6
Molecular Formula
C27H23F4N5O4
Molecular Weight
557.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3S)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CAS Number2379416-48-3
PubChem CID146205579
IUPAC Name(3S)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
Molecular FormulaC27H23F4N5O4
Molecular Weight557.5
XLogP3
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count40
Formal Charge0
Complexity1030
SMILES
CN1C=C(C=N1)C2=CC3=C(C=C2)[C@@]4(CC3)C(=O)N(C(=O)N4)CC(=O)N5CC6=C(C=CC(=C6)F)OC[C@H]5C(F)(F)F
InChI
InChI=1S/C27H23F4N5O4/c1-34-11-18(10-32-34)15-2-4-20-16(8-15)6-7-26(20)24(38)36(25(39)33-26)13-23(37)35-12-17-9-19(28)3-5-21(17)40-14-22(35)27(29,30)31/h2-5,8-11,22H,6-7,12-14H2,1H3,(H,33,39)/t22-,26-/m0/s1
InChIKey
VDEZYUOBIXKTHI-NVQXNPDNSA-N
Chemical Structure
2D Structure
2D structure of (3S)-3'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-6-(1-methylpyrazol-4-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CAS: 2379416-48-3
CID: 146205579
Formula: C27H23F4N5O4
MW: 557.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass557.16861688
Monoisotopic Mass557.16861688
Topological Polar Surface Area96.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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