General Information of the Compound
Compound ID
CP0224913
Compound Name
(2R)-N-(adamantan-2-yl)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
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Structure
Formula
C22H29ClN2O
Molecular Weight
372.94
Canonical SMILES
Clc1ccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1
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InChI
InChI=1S/C22H29ClN2O/c23-19-5-3-14(4-6-19)13-25-7-1-2-20(25)22(26)24-21-17-9-15-8-16(11-17)12-18(21)10-15/h3-6,15-18,20-21H,1-2,7-13H2,(H,24,26)/t15?,16?,17?,18?,20-,21?/m1/s1
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InChIKey
VRELHTNUDCPQTL-SGRZJPDBSA-N
Physicochemical Property
logP
4.2453
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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
CID: 46888841
ChEMBL ID
CHEMBL1097828
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 nM