General Information of the Compound
Compound ID
CP0402414
Compound Name
N-[2-(2-phenyltetrazol-5-yl)phenyl]benzamide
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Structure
Formula
C20H15N5O
Molecular Weight
341.374
Canonical SMILES
O=C(Nc1ccccc1-c1nnn(n1)-c1ccccc1)c1ccccc1
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InChI
InChI=1S/C20H15N5O/c26-20(15-9-3-1-4-10-15)21-18-14-8-7-13-17(18)19-22-24-25(23-19)16-11-5-2-6-12-16/h1-14H,(H,21,26)
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InChIKey
VPYJUJWHNRADAQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5816
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
72.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 134130015
ChEMBL ID
CHEMBL3884089
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000135 A2780ADR Homo sapiens (Human)  1
1
IC50 = 21800 nM
   TI
   LI
   LO
   TS
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)  2
1
IC50 = 64 nM
   TI
   LI
   LO
   TS
2
IC50 = 66.9 nM
   TI
   LI
   LO
   TS