General Information of the Compound
Compound ID
CP0918892
Compound Name
(S)-1-methyl-N-(7-oxo-1-(5-(quinoxalin-6-yl)-1H-imidazol-2-yl)octyl)azetidine-3-carboxamide
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Structure
Formula
C25H32N6O2
Molecular Weight
448.571
Canonical SMILES
CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc3nccnc3c2)[nH]1
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InChI
InChI=1S/C25H32N6O2/c1-3-19(32)7-5-4-6-8-21(30-25(33)18-15-31(2)16-18)24-28-14-23(29-24)17-9-10-20-22(13-17)27-12-11-26-20/h9-14,18,21H,3-8,15-16H2,1-2H3,(H,28,29)(H,30,33)/t21-/m0/s1
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InChIKey
FUSXUYPWBAGWGC-NRFANRHFSA-N
Physicochemical Property
logP
3.6684
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
103.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 44157822
SID: 85157836
ChEMBL ID
CHEMBL2448571
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 39 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
CC50 = 1200 nM
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