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MTOR/HDAC-IN-1

CAT: 0804-HY-141701Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-141701Size:1 Each
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Description
MTOR/HDAC-IN-1 (Compound 50) is a selective mTOR and HDAC dual inhibitor with IC50 values of 0.49 and 0.91 nM against mTOR and HDAC1, respectively. mTOR/HDAC-IN-1 can be studied as an anti-cancer agent[1].
CAS Number
2815286-02-1
UNSPSC
12352005
Target
HDAC; mTOR
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/mtor-hdac-in-1.html
Solubility
10 mM in DMSO
Smiles
NC1=C(C(C2=CC=C(OC(N)=N3)C3=C2)=N4)C(N4CC(CC5)CCN5C6=NC=C(C(NO)=O)C=N6)=NC=N1
Molecular Formula
C23H23N11O3
Molecular Weight
501.50
References & Citations
[1]Mingming Zhang, et al. Discovery of novel pyrazolopyrimidine derivatives as potent mTOR/HDAC bi-functional inhibitors via pharmacophore-merging strategy. Bioorg Med Chem Lett. 2021 Oct 1;49:128286.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC1; HDAC6; HDAC8; mTOR

Chemical Information

mTOR/HDAC-IN-1
CAS Number2815286-02-1
PubChem CID163321997
IUPAC Name2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
Molecular FormulaC23H23N11O3
Molecular Weight501.5
XLogP0.9
Topological Polar Surface Area200
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity794
SMILES
C1CN(CCC1CN2C3=NC=NC(=C3C(=N2)C4=CC5=C(C=C4)OC(=N5)N)N)C6=NC=C(C=N6)C(=O)NO
InChI
InChI=1S/C23H23N11O3/c24-19-17-18(13-1-2-16-15(7-13)30-22(25)37-16)31-34(20(17)29-11-28-19)10-12-3-5-33(6-4-12)23-26-8-14(9-27-23)21(35)32-36/h1-2,7-9,11-12,36H,3-6,10H2,(H2,25,30)(H,32,35)(H2,24,28,29)
InChIKey
VPTVCYOEECUFBP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of mTOR/HDAC-IN-1
CAS: 2815286-02-1
CID: 163321997
Formula: C23H23N11O3
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP30.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass501.19853364
Monoisotopic Mass501.19853364
Topological Polar Surface Area200 Ų
Heavy Atom Count37
Formal Charge0
Complexity794
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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