General Information of the Compound
Compound ID
CP0468544
Compound Name
2,2-dimethylpropyl 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
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Structure
Formula
C22H30N4O3
Molecular Weight
398.507
Canonical SMILES
Cc1cc(cc2cn[nH]c12)C(=O)N1CCC2(CN(C2)C(=O)OCC(C)(C)C)CC1
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InChI
InChI=1S/C22H30N4O3/c1-15-9-16(10-17-11-23-24-18(15)17)19(27)25-7-5-22(6-8-25)12-26(13-22)20(28)29-14-21(2,3)4/h9-11H,5-8,12-14H2,1-4H3,(H,23,24)
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InChIKey
IKLNWGFBOHSGIR-UHFFFAOYSA-N
Physicochemical Property
logP
3.59202
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
78.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 122194521
ChEMBL ID
CHEMBL3629708
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: PT01119, Acetyl-CoA carboxylase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1400 nM
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