General Information of the Compound
Compound ID
CP0918891
Compound Name
(S)-1-methyl-N-(7-oxo-1-(5-(quinolin-3-yl)-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
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Structure
Formula
C28H37N5O2
Molecular Weight
475.637
Canonical SMILES
CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cnc3ccccc3c2)[nH]1
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InChI
InChI=1S/C28H37N5O2/c1-3-23(34)10-5-4-6-12-25(32-28(35)20-13-15-33(2)16-14-20)27-30-19-26(31-27)22-17-21-9-7-8-11-24(21)29-18-22/h7-9,11,17-20,25H,3-6,10,12-16H2,1-2H3,(H,30,31)(H,32,35)/t25-/m0/s1
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InChIKey
WDFDQDGMZWOJKA-VWLOTQADSA-N
Physicochemical Property
logP
5.0536
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
90.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 44158010
SID: 85158041
ChEMBL ID
CHEMBL2448574
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 = 4 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 = 250 nM
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