General Information of the Compound
Compound ID
CP0390443
Compound Name
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
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Structure
Formula
C11H13N3OS2
Molecular Weight
267.379
Canonical SMILES
CNC(=O)CSc1ncnc2sc(C)c(C)c12
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InChI
InChI=1S/C11H13N3OS2/c1-6-7(2)17-11-9(6)10(13-5-14-11)16-4-8(15)12-3/h5H,4H2,1-3H3,(H,12,15)
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InChIKey
FJYWXICXLSJJQO-UHFFFAOYSA-N
Physicochemical Property
logP
2.14624
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
54.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
17

"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: 862676
ChEMBL ID
CHEMBL3774810
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: PT05574, Palmitoleoyl-protein carboxylesterase NOTUM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000131 HEK293-F Homo sapiens (Human)  1
1
EC50 = 789 nM
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