General Information of the Compound
Compound ID
CP0408902
Compound Name
3-(3,4-Dichloro-benzenesulfonyl)-thiazolidine-2-carboxylic acid(5-carbamoyl-adamantan-2-yl)-amide
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Structure
Formula
C21H25Cl2N3O4S2
Molecular Weight
518.488
Canonical SMILES
NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C3)C2
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InChI
InChI=1S/C21H25Cl2N3O4S2/c22-15-2-1-14(7-16(15)23)32(29,30)26-3-4-31-19(26)18(27)25-17-12-5-11-6-13(17)10-21(8-11,9-12)20(24)28/h1-2,7,11-13,17,19H,3-6,8-10H2,(H2,24,28)(H,25,27)
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InChIKey
CWGUIYWNXUHDEO-UHFFFAOYSA-N
Physicochemical Property
logP
2.8534
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
109.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 53323887
ChEMBL ID
CHEMBL1642618
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5 nM
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