General Information of the Compound
Compound ID
CP0518957
Compound Name
US9012651, 207
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Structure
Formula
C17H20F3N3O3S
Molecular Weight
403.426
Canonical SMILES
CC(C)[C@H](CO)NCc1ccnc(n1)-c1ccc(cc1)S(=O)(=O)C(F)(F)F
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InChI
InChI=1S/C17H20F3N3O3S/c1-11(2)15(10-24)22-9-13-7-8-21-16(23-13)12-3-5-14(6-4-12)27(25,26)17(18,19)20/h3-8,11,15,22,24H,9-10H2,1-2H3/t15-/m0/s1
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InChIKey
BFGCIZPMCJNIKR-HNNXBMFYSA-N
Physicochemical Property
logP
2.5436
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
92.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 68312511
ChEMBL ID
CHEMBL3696375
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: PT04494, Transient receptor potential cation channel subfamily V member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 680 nM
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