General Information of the Compound
Compound ID
CP0013312
Compound Name
2-methoxy-5-morpholin-4-yl-N-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]pyridine-3-sulfonamide
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Structure
Formula
C29H38N6O4S
Molecular Weight
566.728
Canonical SMILES
COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)C)cc1)N1CCOCC1
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InChI
InChI=1S/C29H38N6O4S/c1-22(2)34-12-10-33(11-13-34)21-23-4-6-24(7-5-23)27-18-25(8-9-30-27)32-40(36,37)28-19-26(20-31-29(28)38-3)35-14-16-39-17-15-35/h4-9,18-20,22H,10-17,21H2,1-3H3,(H,30,32)
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InChIKey
OMJVGJZYPBGJNW-UHFFFAOYSA-N
Physicochemical Property
logP
3.3156
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
100.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
40

"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: 130302658
ChEMBL ID
CHEMBL4169192
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: PT01029, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5011.87 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 <= 10000 nM