General Information of the Compound
Compound ID
CP0526878
Compound Name
1-[2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]-3-methylimidazolidin-4-one
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Structure
Formula
C15H15ClN4O2S2
Molecular Weight
382.898
Canonical SMILES
CN1CN(CC1=O)C(=O)CSc1ncnc2c(C3CC3)c(Cl)sc12
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InChI
InChI=1S/C15H15ClN4O2S2/c1-19-7-20(4-9(19)21)10(22)5-23-15-13-12(17-6-18-15)11(8-2-3-8)14(16)24-13/h6,8H,2-5,7H2,1H3
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InChIKey
ZMTMICOXUWYQAD-UHFFFAOYSA-N
Physicochemical Property
logP
2.5723
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
66.4
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 156021791
ChEMBL ID
CHEMBL4648963
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 110 nM
   TI
   LI
   LO
   TS
CL000107 HEK293S Homo sapiens (Human)  1
1
IC50 = 1.5 nM
   TI
   LI
   LO
   TS