General Information of the Compound
Compound ID
CP0766280
Compound Name
4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantane-1-carboxylic acid
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Formula
C21H26ClNO4
Molecular Weight
391.895
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
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InChI
InChI=1S/C21H26ClNO4/c1-20(2,27-16-5-3-15(22)4-6-16)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26)/t12?,13?,14?,17-,21-
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InChIKey
QILGSQJABZWEBZ-JFCQCOQKSA-N
Physicochemical Property
logP
3.8931
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 16647798
ChEMBL ID
CHEMBL555375
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 = 220 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 21.88 nM
2 IC50 = 22 nM