General Information of the Compound
Compound ID
CP0128628
Compound Name
(2R)-N-(adamantan-2-yl)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxamide
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Structure
Formula
C23H29N3O
Molecular Weight
363.505
Canonical SMILES
O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1Cc1cccc(c1)C#N
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InChI
InChI=1S/C23H29N3O/c24-13-15-3-1-4-16(7-15)14-26-6-2-5-21(26)23(27)25-22-19-9-17-8-18(11-19)12-20(22)10-17/h1,3-4,7,17-22H,2,5-6,8-12,14H2,(H,25,27)/t17?,18?,19?,20?,21-,22?/m1/s1
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InChIKey
SJDUUJUCSSUDED-ROCCCLLUSA-N
Physicochemical Property
logP
3.46358
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
56.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 46888843
ChEMBL ID
CHEMBL1098159
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 = 1 nM