General Information of the Compound
Compound ID
CP0128629
Compound Name
(2R)-N-(adamantan-2-yl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxamide
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Structure
Formula
C17H28N2O2
Molecular Weight
292.423
Canonical SMILES
OCCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
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InChI
InChI=1S/C17H28N2O2/c20-5-4-19-3-1-2-15(19)17(21)18-16-13-7-11-6-12(9-13)10-14(16)8-11/h11-16,20H,1-10H2,(H,18,21)/t11?,12?,13?,14?,15-,16?/m1/s1
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InChIKey
NJIXITKIPGUHHS-BAPHQMLMSA-N
Physicochemical Property
logP
1.384
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
52.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 11609013
SID: 16711840
ChEMBL ID
CHEMBL1098160
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 = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.6 nM