General Information of the Compound
Compound ID
CP0887116
Compound Name
2-Methylsulfanyl-4-piperazin-1-yl-6,7,8,9-tetrahydro-benzo[4,5]thieno[3,2-d]pyrimidine
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Structure
Formula
C15H20N4S2
Molecular Weight
320.487
Canonical SMILES
CSc1nc(N2CCNCC2)c2sc3c(c2n1)CCCC3
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InChI
InChI=1S/C15H20N4S2/c1-20-15-17-12-10-4-2-3-5-11(10)21-13(12)14(18-15)19-8-6-16-7-9-19/h16H,2-9H2,1H3
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InChIKey
CYTGUIYGDYGBIQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.7016
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
41.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 8029710
ChEMBL ID
CHEMBL2335166
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: PT01179, Beta-1 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 199.53 nM
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   LI
   LO
   TS