General Information of the Compound
Compound ID
CP0512155
Compound Name
12'-bromo-4'-(3,4-dimethoxyphenyl)-1-methyl-8'-oxa-5',6'-diazaspiro[piperidine-4,7'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(13'),4',9',11'-tetraene
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Structure
Formula
C23H26BrN3O3
Molecular Weight
472.383
Canonical SMILES
COc1ccc(cc1OC)C1=NN2C(C1)c1cc(Br)ccc1OC21CCN(C)CC1
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InChI
InChI=1S/C23H26BrN3O3/c1-26-10-8-23(9-11-26)27-19(17-13-16(24)5-7-20(17)30-23)14-18(25-27)15-4-6-21(28-2)22(12-15)29-3/h4-7,12-13,19H,8-11,14H2,1-3H3
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InChIKey
UUFKTSTWJCGRDH-UHFFFAOYSA-N
Physicochemical Property
logP
4.4317
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
46.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 4679720
ChEMBL ID
CHEMBL425260
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: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5000 nM
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