General Information of the Compound
Compound ID
CP0521829
Compound Name
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-phenylpyrimidin-2-yl)acetamide
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Structure
Formula
C24H19N5O2S2
Molecular Weight
473.583
Canonical SMILES
O=C(CSc1nc2CCSc2c(=O)n1-c1ccccc1)Nc1ncc(cn1)-c1ccccc1
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InChI
InChI=1S/C24H19N5O2S2/c30-20(28-23-25-13-17(14-26-23)16-7-3-1-4-8-16)15-33-24-27-19-11-12-32-21(19)22(31)29(24)18-9-5-2-6-10-18/h1-10,13-14H,11-12,15H2,(H,25,26,28,30)
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InChIKey
OKWLCOTUFWLJEK-UHFFFAOYSA-N
Physicochemical Property
logP
4.0685
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
89.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 71601250
SID: 163682236
ChEMBL ID
CHEMBL2323232
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: PT04787, Protein-serine O-palmitoleoyltransferase porcupine
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000309 NCTC clone 929 Mus musculus (Mouse)  1
1
EC50 = 15 nM
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