General Information of the Compound
Compound ID
CP0433773
Compound Name
(4-(benzo[d]oxazol-2-yl)piperidin-1-yl)(biphenyl-4-yl)methanone
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Structure
Formula
C25H22N2O2
Molecular Weight
382.463
Canonical SMILES
O=C(N1CCC(CC1)c1nc2ccccc2o1)c1ccc(cc1)-c1ccccc1
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InChI
InChI=1S/C25H22N2O2/c28-25(21-12-10-19(11-13-21)18-6-2-1-3-7-18)27-16-14-20(15-17-27)24-26-22-8-4-5-9-23(22)29-24/h1-13,20H,14-17H2
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InChIKey
QHPOFXRONVSXAN-UHFFFAOYSA-N
Physicochemical Property
logP
5.5146
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
46.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 44565829
ChEMBL ID
CHEMBL472589
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 1500 nM
   TI
   LI
   LO
   TS
2
IC50 > 20000 nM
   TI
   LI
   LO
   TS