General Information of the Compound
Compound ID
CP0499997
Compound Name
3-{2-[4-(2-benzyloxy-phenyl)-piperazin-1-yl]-ethyl}-7-methyl-5,6,7,8-tetrahydro-3H-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
    Show/Hide
Structure
Formula
C29H33N5O2S
Molecular Weight
515.683
Canonical SMILES
CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3OCc3ccccc3)c(=O)c21
    Show/Hide
InChI
InChI=1S/C29H33N5O2S/c1-31-12-11-23-26(19-31)37-28-27(23)29(35)34(21-30-28)18-15-32-13-16-33(17-14-32)24-9-5-6-10-25(24)36-20-22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3
    Show/Hide
InChIKey
MDXDUERQAFAILI-UHFFFAOYSA-N
Physicochemical Property
logP
3.8471
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
53.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
37

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44405575
ChEMBL ID
CHEMBL198999
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: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.2 nM
   TI
   LI
   LO
   TS