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PI3K/HDAC-IN-1

CAT: 0804-HY-128582Size: 1 EachDry Ice: NoHazardous: No
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Description
PI3K/HDAC-IN-1 is a potent dual inhibitor of PI3K/HDAC, potently inhibits PI3Kδ and HDAC1 with IC50s of 8.1 nM and 1.4 nM, respectively[1].
CAS Number
2361418-52-0
UNSPSC
12352005
Target
HDAC; PI3K
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics; PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pi3k-hdac-in-1.html
Solubility
10 mM in DMSO
Smiles
CC1=C2C(C(OCCCCCCC(NO)=O)=CC(C3=CC(F)=C(OC)N=C3)=C2)=NC=N1
Molecular Formula
C22H25FN4O4
Molecular Weight
428.46
References & Citations
[1]Zhang K, et al. Design, Synthesis, and Biological Evaluation of 4-Methyl Quinazoline Derivatives as Anticancer Agents Simultaneously Targeting Phosphoinositide 3-Kinases and Histone Deacetylases. J Med Chem. 2019 May 29.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC1; HDAC2; HDAC6; HDAC8; PI3Kα; PI3Kβ; PI3Kγ; PI3Kδ

Chemical Information

PI3K/Hdac-IN-1
CAS Number2361418-52-0
PubChem CID138454792
IUPAC Name7-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide
Molecular FormulaC22H25FN4O4
Molecular Weight428.5
XLogP3.2
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity558
SMILES
CC1=C2C=C(C=C(C2=NC=N1)OCCCCCCC(=O)NO)C3=CC(=C(N=C3)OC)F
InChI
InChI=1S/C22H25FN4O4/c1-14-17-9-15(16-10-18(23)22(30-2)24-12-16)11-19(21(17)26-13-25-14)31-8-6-4-3-5-7-20(28)27-29/h9-13,29H,3-8H2,1-2H3,(H,27,28)
InChIKey
BQKQDMVFQZHPJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI3K/Hdac-IN-1
CAS: 2361418-52-0
CID: 138454792
Formula: C22H25FN4O4
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass428.18598345
Monoisotopic Mass428.18598345
Topological Polar Surface Area106 Ų
Heavy Atom Count31
Formal Charge0
Complexity558
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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GTR19205134-01PI3K/HDAC-IN-1
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