General Information of the Compound
Compound ID
CP0539271
Compound Name
2-(6-cyano-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
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Structure
Formula
C10H7N3O2S2
Molecular Weight
265.319
Canonical SMILES
Cc1c(sc2ncnc(SCC(O)=O)c12)C#N
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InChI
InChI=1S/C10H7N3O2S2/c1-5-6(2-11)17-10-8(5)9(12-4-13-10)16-3-7(14)15/h4H,3H2,1H3,(H,14,15)
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InChIKey
NVKVJSDEOQYKAK-UHFFFAOYSA-N
Physicochemical Property
logP
2.0481
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
86.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 156017330
ChEMBL ID
CHEMBL4641272
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
CL000107 HEK293S Homo sapiens (Human)  1
1
IC50 = 25 nM
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