General Information of the Compound
Compound ID
CP0531179
Compound Name
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,5-dimethyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide
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Structure
Formula
C23H17F6N5O
Molecular Weight
493.411
Canonical SMILES
CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)n2nnnc2cc1-c1ccccc1
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InChI
InChI=1S/C23H17F6N5O/c1-13-20(18(15-6-4-3-5-7-15)11-19-30-31-32-34(13)19)21(35)33(2)12-14-8-16(22(24,25)26)10-17(9-14)23(27,28)29/h3-11H,12H2,1-2H3
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InChIKey
XXJGPEJPJHNGJF-UHFFFAOYSA-N
Physicochemical Property
logP
5.40952
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
63.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 54582297
ChEMBL ID
CHEMBL1765504
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 57 nM
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