General Information of the Compound
Compound ID
CP0349027
Compound Name
N-(2-aminophenyl)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-3-fluoropyridin-2-yl}benzamide
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Structure
Formula
C25H28FN5O
Molecular Weight
433.531
Canonical SMILES
CCN1CCN(Cc2cnc(c(F)c2)-c2ccc(cc2)C(=O)Nc2ccccc2N)CC1
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InChI
InChI=1S/C25H28FN5O/c1-2-30-11-13-31(14-12-30)17-18-15-21(26)24(28-16-18)19-7-9-20(10-8-19)25(32)29-23-6-4-3-5-22(23)27/h3-10,15-16H,2,11-14,17,27H2,1H3,(H,29,32)
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InChIKey
BMPPBAASXPGLJV-UHFFFAOYSA-N
Physicochemical Property
logP
3.8597
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
74.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 11683474
SID: 16787656
ChEMBL ID
CHEMBL255925
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 = 38.02 nM
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   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 436.52 nM
   TI
   LI
   LO
   TS