General Information of the Compound
Compound ID
CP0689451
Compound Name
{4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantan-1-ylmethoxy}-acetic acid
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Formula
C23H30ClNO5
Molecular Weight
435.948
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](COCC(=O)O)(C3)C2
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InChI
InChI=1S/C23H30ClNO5/c1-22(2,30-18-5-3-17(24)4-6-18)21(28)25-20-15-7-14-8-16(20)11-23(9-14,10-15)13-29-12-19(26)27/h3-6,14-16,20H,7-13H2,1-2H3,(H,25,28)(H,26,27)/t14?,15?,16?,20-,23-
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InChIKey
ONHLADOANHWPPY-LQBDUSRCSA-N
Physicochemical Property
logP
3.9097
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
84.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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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ChEMBL ID
CHEMBL246677
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 = 670 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 109.65 nM
2 IC50 = 110 nM