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PI3K-IN-12

CAT: 0804-HY-136806Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-136806Size:1 Each
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Description
PI3K-IN-12 (comp 76) is a PI3K inhibitor[1].
CAS Number
1807551-44-5
UNSPSC
12352005
Target
PI3K
Type
Reference compound
Related Pathways
PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pi3k-in-12.html
Solubility
10 mM in DMSO
Smiles
O=C(CN)NC1=NC(C)=C(C2=CC(NS(=O)(C3=CC=C(C(C)(C)C)C=C3)=O)=C(Cl)N=C2)S1
Molecular Formula
C21H24ClN5O3S2
Molecular Weight
494.03
References & Citations
[1]NEW PI3K KINASE INHBITORS. Patent. WO2016101553A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PI3KD/V-IN-01
CAS Number1807551-44-5
PubChem CID121445784
IUPAC Name2-amino-N-[5-[5-[(4-tert-butylphenyl)sulfonylamino]-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
Molecular FormulaC21H24ClN5O3S2
Molecular Weight494.0
XLogP3.7
Topological Polar Surface Area164
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity750
SMILES
CC1=C(SC(=N1)NC(=O)CN)C2=CC(=C(N=C2)Cl)NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C21H24ClN5O3S2/c1-12-18(31-20(25-12)26-17(28)10-23)13-9-16(19(22)24-11-13)27-32(29,30)15-7-5-14(6-8-15)21(2,3)4/h5-9,11,27H,10,23H2,1-4H3,(H,25,26,28)
InChIKey
YCVQOWKBUVDTOG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI3KD/V-IN-01
CAS: 1807551-44-5
CID: 121445784
Formula: C21H24ClN5O3S2
MW: 494.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.0
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass493.1009097
Monoisotopic Mass493.1009097
Topological Polar Surface Area164 Ų
Heavy Atom Count32
Formal Charge0
Complexity750
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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