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IP300w

CAT: 0931-T212240-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T212240-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3055107-60-0
Target
Ligands for Target Protein for PROTAC, Histone Acetyltransferase
Related Pathways
Chromatin/Epigenetic, PROTAC
Bioactivity
IP300w (Compound 9) is an inhibitor of the histone acetyltransferase p300 (KAT3B) . It is applicable in the synthesis of PROTACBT-O2C.
Smiles
O=C1[C@]2(C=3C([C@H](F)C2)=CC(=CC3)C4=CN(CC(O)=O)N=C4)NC(=O)N1CC(N(CC5=CC=C(F)C=C5)[C@H](C(F)(F)F)C)=O
Molecular Formula
C28H24F5N5O5
Molecular Weight
605.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[4-[(1S,3R)-3-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]acetic acid
CAS Number3055107-60-0
PubChem CID172292618
IUPAC Name2-[4-[(1S,3R)-3-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]acetic acid
Molecular FormulaC28H24F5N5O5
Molecular Weight605.5
XLogP3.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1100
SMILES
C[C@@H](C(F)(F)F)N(CC1=CC=C(C=C1)F)C(=O)CN2C(=O)[C@@]3(C[C@H](C4=C3C=CC(=C4)C5=CN(N=C5)CC(=O)O)F)NC2=O
InChI
InChI=1S/C28H24F5N5O5/c1-15(28(31,32)33)37(11-16-2-5-19(29)6-3-16)23(39)13-38-25(42)27(35-26(38)43)9-22(30)20-8-17(4-7-21(20)27)18-10-34-36(12-18)14-24(40)41/h2-8,10,12,15,22H,9,11,13-14H2,1H3,(H,35,43)(H,40,41)/t15-,22+,27-/m0/s1
InChIKey
BLNZMRDZKNYOOV-FDYZDRKWSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[(1S,3R)-3-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]acetic acid
CAS: 3055107-60-0
CID: 172292618
Formula: C28H24F5N5O5
MW: 605.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight605.5
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass605.16975969
Monoisotopic Mass605.16975969
Topological Polar Surface Area125 Ų
Heavy Atom Count43
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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