General Information of the Compound
Compound ID
CP0412384
Compound Name
N-[2-[2-(6-methoxypyridin-3-yl)tetrazol-5-yl]phenyl]benzamide
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Structure
Formula
C20H16N6O2
Molecular Weight
372.388
Canonical SMILES
COc1ccc(cn1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1
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InChI
InChI=1S/C20H16N6O2/c1-28-18-12-11-15(13-21-18)26-24-19(23-25-26)16-9-5-6-10-17(16)22-20(27)14-7-3-2-4-8-14/h2-13H,1H3,(H,22,27)
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InChIKey
XICGUIRKAZQOOM-UHFFFAOYSA-N
Physicochemical Property
logP
2.9852
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
94.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 145977891
ChEMBL ID
CHEMBL4206410
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 = 102 nM
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