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KAT6A-IN-1

CAT: 0804-HY-162994Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162994Size:1 Each
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Description
KAT6A-IN-1 (compund 5) is a KAT6A inhibitor[1].
CAS Number
2991087-72-8
UNSPSC
12352211
Target
Histone Acetyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/kat6a-in-1.html
Smiles
C#CC(NCC1=CN(N=C1)CC2=CC(OC)=C3C(ON=C3NS(=O)(CC4CCCCC4)=O)=C2)=O
Molecular Formula
C23H27N5O5S
Molecular Weight
485.56
References & Citations
[1]WO2023192817A9
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
CAS Number2991087-72-8
PubChem CID169079125
IUPAC NameN-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
Molecular FormulaC23H27N5O5S
Molecular Weight485.6
XLogP2.8
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity850
SMILES
COC1=CC(=CC2=C1C(=NO2)NS(=O)(=O)CC3CCCCC3)CN4C=C(C=N4)CNC(=O)C#C
InChI
InChI=1S/C23H27N5O5S/c1-3-21(29)24-11-18-12-25-28(14-18)13-17-9-19(32-2)22-20(10-17)33-26-23(22)27-34(30,31)15-16-7-5-4-6-8-16/h1,9-10,12,14,16H,4-8,11,13,15H2,2H3,(H,24,29)(H,26,27)
InChIKey
RVQRFHZBYJLIRY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
CAS: 2991087-72-8
CID: 169079125
Formula: C23H27N5O5S
MW: 485.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.6
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass485.17329015
Monoisotopic Mass485.17329015
Topological Polar Surface Area137 Ų
Heavy Atom Count34
Formal Charge0
Complexity850
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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