General Information of the Compound
Compound ID
CP0542016
Compound Name
US8940771, 46
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Structure
Formula
C20H22F3N5O2S
Molecular Weight
453.49
Canonical SMILES
Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(c1)C1(CC1)C(F)(F)F
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InChI
InChI=1S/C20H22F3N5O2S/c1-11-14(12-4-8-25-13(10-12)19(6-7-19)20(21,22)23)31-16(26-11)27-17(30)28-9-3-5-18(28,2)15(24)29/h4,8,10H,3,5-7,9H2,1-2H3,(H2,24,29)(H,26,27,30)/t18-/m0/s1
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InChIKey
CEBPZTBMYJXODW-SFHVURJKSA-N
Physicochemical Property
logP
3.97912
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
101.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 42645770
SID: 81085429
ChEMBL ID
CHEMBL3702861
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
IC50 = 9 nM
   TI
   LI
   LO
   TS