General Information of the Compound
Compound ID
CP0552920
Compound Name
2-(6-chloro-7-cyclopropylthieno[3,2-d]pyrimidin-4-yl)sulfanyl-1-morpholin-4-ylethanone
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Structure
Formula
C15H16ClN3O2S2
Molecular Weight
369.899
Canonical SMILES
Clc1sc2c(SCC(=O)N3CCOCC3)ncnc2c1C1CC1
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InChI
InChI=1S/C15H16ClN3O2S2/c16-14-11(9-1-2-9)12-13(23-14)15(18-8-17-12)22-7-10(20)19-3-5-21-6-4-19/h8-9H,1-7H2
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InChIKey
ONBHUWRJWPSNRN-UHFFFAOYSA-N
Physicochemical Property
logP
3.173
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
55.32
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 156019702
ChEMBL ID
CHEMBL4645675
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 = 18 nM
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