General Information of the Compound
Compound ID
CP0489767
Compound Name
N-[3-[(3-fluorophenyl)carbamoyl]-4-hydroxyphenyl]-N'-hydroxyheptanediamide
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Structure
Formula
C20H22FN3O5
Molecular Weight
403.41
Canonical SMILES
ONC(=O)CCCCCC(=O)Nc1ccc(O)c(c1)C(=O)Nc1cccc(F)c1
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InChI
InChI=1S/C20H22FN3O5/c21-13-5-4-6-14(11-13)23-20(28)16-12-15(9-10-17(16)25)22-18(26)7-2-1-3-8-19(27)24-29/h4-6,9-12,25,29H,1-3,7-8H2,(H,22,26)(H,23,28)(H,24,27)
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InChIKey
FFSBLTDGAXOITD-UHFFFAOYSA-N
Physicochemical Property
logP
3.178
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
127.76
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 70684051
ChEMBL ID
CHEMBL2047016
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 1410 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 4280 nM
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