General Information of the Compound
Compound ID
CP0919586
Compound Name
(S)-3-(dimethylamino)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)propanamide
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Structure
Formula
C27H37N5O3
Molecular Weight
479.625
Canonical SMILES
CCC(=O)CCCCC[C@H](NC(=O)CCN(C)C)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
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InChI
InChI=1S/C27H37N5O3/c1-5-19(33)11-7-6-8-14-22(30-26(34)15-16-32(2)3)27-28-18-24(31-27)23-17-25(35-4)20-12-9-10-13-21(20)29-23/h9-10,12-13,17-18,22H,5-8,11,14-16H2,1-4H3,(H,28,31)(H,30,34)/t22-/m0/s1
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InChIKey
HBRAKWPPZGSTLA-QFIPXVFZSA-N
Physicochemical Property
logP
4.6721
Rotatable Bonds
14
Heavy Atom Count
35
Polar Areas
100.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 44158080
SID: 85158129
ChEMBL ID
CHEMBL2448568
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 = 51 nM
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