General Information of the Compound
Compound ID
CP0952714
Compound Name
{2-[2-(Pyridin-2-ylamino)-pyridin-4-yl]-thieno[3,2-d]pyrimidin-4-yl}-(R)-pyrrolidin-3-yl-amine
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Structure
Formula
C20H19N7S
Molecular Weight
389.488
Canonical SMILES
c1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)nc1
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InChI
InChI=1S/C20H19N7S/c1-2-7-22-16(3-1)26-17-11-13(4-9-23-17)19-25-15-6-10-28-18(15)20(27-19)24-14-5-8-21-12-14/h1-4,6-7,9-11,14,21H,5,8,12H2,(H,22,23,26)(H,24,25,27)/t14-/m1/s1
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InChIKey
MKKLSYDPLIGCEH-CQSZACIVSA-N
Physicochemical Property
logP
3.6657
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
87.65
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 117666824
ChEMBL ID
CHEMBL3729119
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: PT01635, Protein kinase C iota type
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1000 nM
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