General Information of the Compound
Compound ID
CP0414927
Compound Name
(R)-4-((1-(4-(2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazin-1-ylsulfonyl)phenyl)cyclopropyl)methyl)morpholine
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Structure
Formula
C26H36N4O3S
Molecular Weight
484.666
Canonical SMILES
C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C1(CN2CCOCC2)CC1
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InChI
InChI=1S/C26H36N4O3S/c1-22-20-28(13-8-23-6-11-27-12-7-23)14-15-30(22)34(31,32)25-4-2-24(3-5-25)26(9-10-26)21-29-16-18-33-19-17-29/h2-7,11-12,22H,8-10,13-21H2,1H3/t22-/m1/s1
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InChIKey
ZCTFCIROSWFYBV-JOCHJYFZSA-N
Physicochemical Property
logP
2.3829
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
65.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 44565029
ChEMBL ID
CHEMBL489707
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 = 505 nM
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