General Information of the Compound
Compound ID
CP0391071
Compound Name
3-{2-[4-(2-isopropoxy-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
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Structure
Formula
C25H33N5O2S
Molecular Weight
467.639
Canonical SMILES
CC(C)Oc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
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InChI
InChI=1S/C25H33N5O2S/c1-18(2)32-21-7-5-4-6-20(21)29-13-10-28(11-14-29)12-15-30-17-26-24-23(25(30)31)19-8-9-27(3)16-22(19)33-24/h4-7,17-18H,8-16H2,1-3H3
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InChIKey
GUCRUSFOVGPMOS-UHFFFAOYSA-N
Physicochemical Property
logP
3.0553
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
53.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
33

"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: 44405586
ChEMBL ID
CHEMBL196958
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 = 2.5 nM
   TI
   LI
   LO
   TS