General Information of the Compound
Compound ID
CP0398050
Compound Name
4-methoxy-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide
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Structure
Formula
C24H23N5O2
Molecular Weight
413.481
Canonical SMILES
CCCc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(OC)cc1
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InChI
InChI=1S/C24H23N5O2/c1-3-6-17-9-13-19(14-10-17)29-27-23(26-28-29)21-7-4-5-8-22(21)25-24(30)18-11-15-20(31-2)16-12-18/h4-5,7-16H,3,6H2,1-2H3,(H,25,30)
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InChIKey
BDXJLBIZTFCXIJ-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: 118737181
ChEMBL ID
CHEMBL3426401
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
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 64.2 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
GI50 = 63200 nM
   TI
   LI
   LO
   TS