General Information of the Compound
Compound ID
CP0550736
Compound Name
US9422293, 81B
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Structure
Formula
C23H25F3N6O
Molecular Weight
458.488
Canonical SMILES
COc1ccc(Nc2nc(nc3CCN(CCc23)c2ncccc2C(F)(F)F)N(C)C)cc1
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InChI
InChI=1S/C23H25F3N6O/c1-31(2)22-29-19-11-14-32(21-18(23(24,25)26)5-4-12-27-21)13-10-17(19)20(30-22)28-15-6-8-16(33-3)9-7-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,28,29,30)
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InChIKey
DNZPWQBMABBTKK-UHFFFAOYSA-N
Physicochemical Property
logP
4.3138
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
66.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 58972755
ChEMBL ID
CHEMBL3985228
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: 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 = 970 nM
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