General Information of the Compound
Compound ID
CP0704322
Compound Name
4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantane-1-carboxylic acid (thiazol-5-ylmethyl)-amide
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Formula
C25H30ClN3O3S
Molecular Weight
488.053
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1cncs1)(C3)C2
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InChI
InChI=1S/C25H30ClN3O3S/c1-24(2,32-19-5-3-18(26)4-6-19)22(30)29-21-16-7-15-8-17(21)11-25(9-15,10-16)23(31)28-13-20-12-27-14-33-20/h3-6,12,14-17,21H,7-11,13H2,1-2H3,(H,28,31)(H,29,30)/t15?,16?,17?,21-,25-
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InChIKey
IZDUDJSLGJQVDK-DBZHFTGUSA-N
Physicochemical Property
logP
4.5814
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
80.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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
SID: 16642485
ChEMBL ID
CHEMBL397073
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 = 92 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 27 nM