General Information of the Compound
Compound ID
CP0371423
Compound Name
N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(oxan-4-yl)pyridin-2-yl]amino]-2-chloropyridin-3-yl]methanesulfonamide
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Structure
Formula
C20H23ClN8O3S
Molecular Weight
490.977
Canonical SMILES
Cc1nc(N)nc(n1)-c1cc(cnc1Nc1cnc(Cl)c(NS(C)(=O)=O)c1)C1CCOCC1
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InChI
InChI=1S/C20H23ClN8O3S/c1-11-25-19(28-20(22)26-11)15-7-13(12-3-5-32-6-4-12)9-24-18(15)27-14-8-16(17(21)23-10-14)29-33(2,30)31/h7-10,12,29H,3-6H2,1-2H3,(H,24,27)(H2,22,25,26,28)
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InChIKey
FLBPZSHGOYHCPK-UHFFFAOYSA-N
Physicochemical Property
logP
2.88172
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
157.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
10
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 49785344
SID: 103057925
ChEMBL ID
CHEMBL2206907
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
Ki = 2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2 nM