General Information of the Compound
Compound ID
CP0510697
Compound Name
N-[2-[2-(4-phenoxyphenyl)tetrazol-5-yl]phenyl]-4-propylbenzamide
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Structure
Formula
C29H25N5O2
Molecular Weight
475.552
Canonical SMILES
CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(Oc2ccccc2)cc1
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InChI
InChI=1S/C29H25N5O2/c1-2-8-21-13-15-22(16-14-21)29(35)30-27-12-7-6-11-26(27)28-31-33-34(32-28)23-17-19-25(20-18-23)36-24-9-4-3-5-10-24/h3-7,9-20H,2,8H2,1H3,(H,30,35)
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InChIKey
UWDJHLUDQZOPHJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.3264
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
81.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 134131325
ChEMBL ID
CHEMBL3884164
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 > 10000 nM
   TI
   LI
   LO
   TS