General Information of the Compound
Compound ID
CP0451645
Compound Name
3-{5-Amino-3-[4-(4-methoxy-benzenesulfonylamino)-phenyl]-pyrazol-1-yl}-1-trifluoromethyl-pyrazin-1-ium
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Structure
Formula
C21H18F3N6O3S+
Molecular Weight
491.475
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)-c1cc(N)n(n1)-c1c[n+](ccn1)C(F)(F)F
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InChI
InChI=1S/C21H18F3N6O3S/c1-33-16-6-8-17(9-7-16)34(31,32)28-15-4-2-14(3-5-15)18-12-19(25)30(27-18)20-13-29(11-10-26-20)21(22,23)24/h2-13,28H,25H2,1H3/q+1
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InChIKey
TTWODKNGFIYTSD-UHFFFAOYSA-N
Physicochemical Property
logP
3.0897
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
116.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 44312687
ChEMBL ID
CHEMBL73619
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: PT01795, Neuropeptide Y receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 709 nM
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