General Information of the Compound
Compound ID
CP0343619
Compound Name
ethyl 2-[(3S,5R)-4-(4-amino-3,5-dichlorobenzoyl)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate
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Structure
Formula
C21H24Cl2N4O3
Molecular Weight
451.354
Canonical SMILES
CCOC(=O)c1cccnc1N1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
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InChI
InChI=1S/C21H24Cl2N4O3/c1-4-30-21(29)15-6-5-7-25-19(15)26-10-12(2)27(13(3)11-26)20(28)14-8-16(22)18(24)17(23)9-14/h5-9,12-13H,4,10-11,24H2,1-3H3/t12-,13+
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InChIKey
OQNSPRXHGRSXHD-BETUJISGSA-N
Physicochemical Property
logP
3.8867
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
88.76
Hydrogen Bond Donor Count
1
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: 44420238
ChEMBL ID
CHEMBL223506
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 = 360 nM
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