General Information of the Compound
Compound ID
CP0197308
Compound Name
N-(2-aminophenyl)-4-[5-(azetidin-1-ylmethyl)-3-methylpyridin-2-yl]benzamide
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Structure
Formula
C23H24N4O
Molecular Weight
372.472
Canonical SMILES
Cc1cc(CN2CCC2)cnc1-c1ccc(cc1)C(=O)Nc1ccccc1N
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InChI
InChI=1S/C23H24N4O/c1-16-13-17(15-27-11-4-12-27)14-25-22(16)18-7-9-19(10-8-18)23(28)26-21-6-3-2-5-20(21)24/h2-3,5-10,13-14H,4,11-12,15,24H2,1H3,(H,26,28)
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InChIKey
YMHZFVXMJBMNAT-UHFFFAOYSA-N
Physicochemical Property
logP
4.09722
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
71.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 11675152
SID: 16779160
ChEMBL ID
CHEMBL402208
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
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 21.38 nM
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   LI
   LO
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