compound 51 [Crosignani et al., 2011]   Click here for help

GtoPdb Ligand ID: 8777

Compound class: Synthetic organic
Comment: Compound 51 was tested in a study to identify DP2 prostanoid receptor antagonists [1]. The inhibitory action of the compound on cytochrome P450 enzymes was tested as a predictor of metabolic stability.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 84
Molecular weight 409.12
XLogP 5.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)N(c1cc(F)cc(c1)c1nn[nH]n1)Cc1ccc(cc1)OC(F)(F)F
Isomeric SMILES CCC(=O)N(c1cc(F)cc(c1)c1nn[nH]n1)Cc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
InChI Key XQIZEBWLPMOVGN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
Database Links Click here for help
ChEMBL Ligand CHEMBL2036213
GtoPdb PubChem SID 252827435
PubChem CID 49872868
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