General Information of the Compound
Compound ID
CP0133932
Compound Name
N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
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Structure
Formula
C20H22FN5O3S
Molecular Weight
431.493
Canonical SMILES
CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
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InChI
InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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InChIKey
SILQXRSMAJOSCL-UHFFFAOYSA-N
Physicochemical Property
logP
2.9886
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
108.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 56839590
SID: 134969203
ChEMBL ID
CHEMBL2036222
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)  2
1
IC50 = 46 nM
   TI
   LI
   LO
   TS
2
Ki = 3.2 nM
   TI
   LI
   LO
   TS