General Information of the Compound
Compound ID
CP0573674
Compound Name
(3R,5S)-1-(1-cyclobutylethyl)-7-cyclohexyl-3-hydroxy-1,7-diazaspiro[4.4]nonan-6-one
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Structure
Formula
C19H32N2O2
Molecular Weight
320.477
Canonical SMILES
CC(C1CCC1)N1C[C@H](O)C[C@]11CCN(C2CCCCC2)C1=O
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InChI
InChI=1S/C19H32N2O2/c1-14(15-6-5-7-15)21-13-17(22)12-19(21)10-11-20(18(19)23)16-8-3-2-4-9-16/h14-17,22H,2-13H2,1H3/t14?,17-,19+/m1/s1
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InChIKey
ZADRWDRZZMSJGR-VNTLTUIWSA-N
Physicochemical Property
logP
2.5454
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
43.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 168280160
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
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 3.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7 nM