General Information of the Compound
Compound ID
CP0112326
Compound Name
(4-phenethyl-piperazin-1-yl)-(3-p-tolyl-adamantan-1-yl)-methanone
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Structure
Formula
C30H38N2O
Molecular Weight
442.647
Canonical SMILES
Cc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)N1CCN(CCc3ccccc3)CC1)C2
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InChI
InChI=1S/C30H38N2O/c1-23-7-9-27(10-8-23)29-18-25-17-26(19-29)21-30(20-25,22-29)28(33)32-15-13-31(14-16-32)12-11-24-5-3-2-4-6-24/h2-10,25-26H,11-22H2,1H3
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InChIKey
LBUUVJVDLGLPKK-UHFFFAOYSA-N
Physicochemical Property
logP
5.21992
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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: 16299367
ChEMBL ID
CHEMBL392865
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1900 nM
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