General Information of the Compound
Compound ID
CP0655739
Compound Name
4-(2-methyl-2-phenoxy-propionylamino)-adamantane-1-carboxylic acid amide
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Formula
C21H28N2O3
Molecular Weight
356.466
Canonical SMILES
CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
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InChI
InChI=1S/C21H28N2O3/c1-20(2,26-16-6-4-3-5-7-16)19(25)23-17-14-8-13-9-15(17)12-21(10-13,11-14)18(22)24/h3-7,13-15,17H,8-12H2,1-2H3,(H2,22,24)(H,23,25)/t13?,14?,15?,17-,21-
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InChIKey
WLCAEXHUFPSPGJ-ZCHFLCOESA-N
Physicochemical Property
logP
2.6404
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
81.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 16654403
ChEMBL ID
CHEMBL429655
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 = 24 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5 nM
2 IC50 = 5.012 nM