General Information of the Compound
Compound ID
CP0159970
Compound Name
N-(2-aminophenyl)-4-(1-{[4-(cyclopropylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
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Structure
Formula
C29H32N4O2
Molecular Weight
468.601
Canonical SMILES
Nc1ccccc1NC(=O)c1ccc(cc1)C1CCN(Cc2ccc(cc2)C(=O)NC2CC2)CC1
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InChI
InChI=1S/C29H32N4O2/c30-26-3-1-2-4-27(26)32-29(35)24-11-9-21(10-12-24)22-15-17-33(18-16-22)19-20-5-7-23(8-6-20)28(34)31-25-13-14-25/h1-12,22,25H,13-19,30H2,(H,31,34)(H,32,35)
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InChIKey
QBZHGWVJIIGZNU-UHFFFAOYSA-N
Physicochemical Property
logP
4.7929
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
87.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 25023858
ChEMBL ID
CHEMBL409493
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 = 57.54 nM
   TI
   LI
   LO
   TS