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CBP/p300-IN-18

CAT: 0804-HY-143442Size: 1 EachDry Ice: NoHazardous: No
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Description
CBP/p300-IN-18 (compound 8) is a potent EP300/CBP HAT inhibitor with IC50s of 0.056, 0.46 µM for HAT EP300 and LK2 H3K27, respectively[1].
CAS Number
2983027-64-9
UNSPSC
12352005
Target
Histone Acetyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cbp-p300-in-18.html
Solubility
10 mM in DMSO
Smiles
O=C([C@@H]1N(C(C2(C3=CC=C(OC)C=C3)CCCC2)=O)C[C@H](F)C1)NC4=CC=CC5=C4C=NN5
Molecular Formula
C25H27FN4O3
Molecular Weight
450.51
References & Citations
[1]Kanada R, et al. Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring. Bioorg Med Chem Lett. 2022 Jun 15;66:128726.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CBP/p300

Chemical Information

CBP/p300-IN-18
CAS Number2983027-64-9
PubChem CID163408981
IUPAC Name(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
Molecular FormulaC25H27FN4O3
Molecular Weight450.5
XLogP3.8
Topological Polar Surface Area87.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity722
SMILES
COC1=CC=C(C=C1)C2(CCCC2)C(=O)N3C[C@@H](C[C@@H]3C(=O)NC4=CC=CC5=C4C=NN5)F
InChI
InChI=1S/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/t17-,22-/m1/s1
InChIKey
FLUJAHQWJJQENP-VGOFRKELSA-N
Chemical Structure
2D Structure
2D structure of CBP/p300-IN-18
CAS: 2983027-64-9
CID: 163408981
Formula: C25H27FN4O3
MW: 450.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass450.20671890
Monoisotopic Mass450.20671890
Topological Polar Surface Area87.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity722
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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