General Information of the Compound
Compound ID
CP0904442
Compound Name
4-[4-((S)-2-Amino-3-phenyl-propylamino)-6-tert-butyl-2-pyridin-4-yl-thieno[3,2-d]pyrimidin-7-yl]-2-methyl-but-3-yn-2-ol
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Structure
Formula
C29H33N5OS
Molecular Weight
499.684
Canonical SMILES
CC(C)(O)C#Cc1c(C(C)(C)C)sc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
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InChI
InChI=1S/C29H33N5OS/c1-28(2,3)25-22(11-14-29(4,5)35)23-24(36-25)27(34-26(33-23)20-12-15-31-16-13-20)32-18-21(30)17-19-9-7-6-8-10-19/h6-10,12-13,15-16,21,35H,17-18,30H2,1-5H3,(H,32,33,34)/t21-/m0/s1
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InChIKey
VTZNTDCHRUPJLN-NRFANRHFSA-N
Physicochemical Property
logP
5.1551
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
96.95
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 89596666
ChEMBL ID
CHEMBL3733344
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
   TI
   LI
   LO
   TS