General Information of the Compound
Compound ID
CP0518850
Compound Name
2-[(4-methoxyphenyl)carbamoylamino]-N-(4-propylphenyl)benzamide
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Structure
Formula
C24H25N3O3
Molecular Weight
403.482
Canonical SMILES
CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc(OC)cc2)cc1
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InChI
InChI=1S/C24H25N3O3/c1-3-6-17-9-11-18(12-10-17)25-23(28)21-7-4-5-8-22(21)27-24(29)26-19-13-15-20(30-2)16-14-19/h4-5,7-16H,3,6H2,1-2H3,(H,25,28)(H2,26,27,29)
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InChIKey
BGMKYXXBLIPWNR-UHFFFAOYSA-N
Physicochemical Property
logP
5.544
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
79.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 137653455
ChEMBL ID
CHEMBL4092211
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000836 H460/MX20 Homo sapiens (Human)  3
1
IC50 = 985 nM
   TI
   LI
   LO
   TS
2
IC50 = 2173 nM
   TI
   LI
   LO
   TS
3
IC50 = 3371 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000145 NCI-H460 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS