General Information of the Compound
Compound ID
CP0187120
Compound Name
2-[4-(adamantane-1-carbonyl)-piperazin-1-yl]-3-methyl-butyronitrile
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Structure
Formula
C20H31N3O
Molecular Weight
329.488
Canonical SMILES
CC(C)C(C#N)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C20H31N3O/c1-14(2)18(13-21)22-3-5-23(6-4-22)19(24)20-10-15-7-16(11-20)9-17(8-15)12-20/h14-18H,3-12H2,1-2H3
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InChIKey
FYOYCTGBWYHHAJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.89518
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
47.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 42921991
ChEMBL ID
CHEMBL247180
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 = 20000 nM
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