General Information of the Compound
Compound ID
CP0429622
Compound Name
6-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1-hydroxypentyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
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Structure
Formula
C28H32FN3O3
Molecular Weight
477.58
Canonical SMILES
OC(CCCCN1CCC(CC1)c1noc2cc(F)ccc12)c1cc2CCN3c2c(CCC3=O)c1
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InChI
InChI=1S/C28H32FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18,24,33H,1-4,7-14H2
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InChIKey
HRYKMSOBBFZAAT-UHFFFAOYSA-N
Physicochemical Property
logP
4.8855
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
69.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 129103315
ChEMBL ID
CHEMBL4290311
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 29.46 nM
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   LI
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