General Information of the Compound
Compound ID
CP0066161
Compound Name
N-[(4-methoxyphenyl)methyl]-N-[3-(2H-tetrazol-5-yl)phenyl]pentanamide
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Structure
Formula
C20H23N5O2
Molecular Weight
365.437
Canonical SMILES
CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(c1)-c1nnn[nH]1
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InChI
InChI=1S/C20H23N5O2/c1-3-4-8-19(26)25(14-15-9-11-18(27-2)12-10-15)17-7-5-6-16(13-17)20-21-23-24-22-20/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,21,22,23,24)
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InChIKey
NWQGBNZUYPMVQJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5987
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 49872583
SID: 104547517
ChEMBL ID
CHEMBL2036017
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 50 nM
   TI
   LI
   LO
   TS