General Information of the Compound
Compound ID
CP0062229
Compound Name
(2R)-N-(adamantan-2-yl)-1-(cyclohexylmethyl)pyrrolidine-2-carboxamide
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Structure
Formula
C22H36N2O
Molecular Weight
344.543
Canonical SMILES
O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCCCC1
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InChI
InChI=1S/C22H36N2O/c25-22(20-7-4-8-24(20)14-15-5-2-1-3-6-15)23-21-18-10-16-9-17(12-18)13-19(21)11-16/h15-21H,1-14H2,(H,23,25)/t16?,17?,18?,19?,20-,21?/m1/s1
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InChIKey
NLFWQCWUWKPTTA-XIWZRWORSA-N
Physicochemical Property
logP
3.972
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 11695884
SID: 16800377
ChEMBL ID
CHEMBL1097177
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 = 0.32 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.4 nM