General Information of the Compound
Compound ID
CP0520167
Compound Name
N-[2-[2-(3-methoxyphenyl)tetrazol-5-yl]phenyl]-4-propylbenzamide
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Structure
Formula
C24H23N5O2
Molecular Weight
413.481
Canonical SMILES
CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1cccc(OC)c1
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InChI
InChI=1S/C24H23N5O2/c1-3-7-17-12-14-18(15-13-17)24(30)25-22-11-5-4-10-21(22)23-26-28-29(27-23)19-8-6-9-20(16-19)31-2/h4-6,8-16H,3,7H2,1-2H3,(H,25,30)
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InChIKey
JYJXKFPVGIPYGK-UHFFFAOYSA-N
Physicochemical Property
logP
4.5427
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
81.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 137655517
ChEMBL ID
CHEMBL4096318
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 = 131 nM
   TI
   LI
   LO
   TS
2
IC50 = 207 nM
   TI
   LI
   LO
   TS
3
IC50 = 354 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)  2
1
IC50 = 121 nM
   TI
   LI
   LO
   TS
2
IC50 = 26970 nM
   TI
   LI
   LO
   TS