General Information of the Compound
Compound ID
CP0416069
Compound Name
2-(4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)pyridine-3-sulfonamide
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Structure
Formula
C20H19F3N6O2S
Molecular Weight
464.473
Canonical SMILES
NS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(cc3)C(F)(F)F)c2CC1
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InChI
InChI=1S/C20H19F3N6O2S/c21-20(22,23)13-3-5-14(6-4-13)28-18-15-7-10-29(11-8-16(15)26-12-27-18)19-17(32(24,30)31)2-1-9-25-19/h1-6,9,12H,7-8,10-11H2,(H2,24,30,31)(H,26,27,28)
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InChIKey
FVNIYBXNZMVDAQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.8866
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
114.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 52942454
ChEMBL ID
CHEMBL1290145
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: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 840 nM
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   LI
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Protein ID: PT01914, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 9460 nM
   TI
   LI
   LO
   TS