General Information of the Compound
Compound ID
CP0550742
Compound Name
N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-N-[(4-hydroxyphenyl)methyl]propanamide
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Structure
Formula
C17H16FN5O2
Molecular Weight
341.346
Canonical SMILES
CCC(=O)N(Cc1ccc(O)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
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InChI
InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-3-5-15(24)6-4-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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InChIKey
UCSHUAXBZHSMGY-UHFFFAOYSA-N
Physicochemical Property
logP
2.6546
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
95
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 66853914
ChEMBL ID
CHEMBL2036218
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 = 22 nM
   TI
   LI
   LO
   TS