General Information of the Compound
Compound ID
CP0501436
Compound Name
US9422293, 229
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Structure
Formula
C25H25ClF6N6O
Molecular Weight
574.957
Canonical SMILES
COCCN(C)c1nc2CCN(CCc2c(Nc2ccc(c(Cl)c2)C(F)(F)F)n1)c1ncccc1C(F)(F)F
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InChI
InChI=1S/C25H25ClF6N6O/c1-37(12-13-39-2)23-35-20-8-11-38(22-18(25(30,31)32)4-3-9-33-22)10-7-16(20)21(36-23)34-15-5-6-17(19(26)14-15)24(27,28)29/h3-6,9,14H,7-8,10-13H2,1-2H3,(H,34,35,36)
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InChIKey
OQFURZRYIRKZEJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.994
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
66.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 58972760
ChEMBL ID
CHEMBL3894388
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 = 40 nM
   TI
   LI
   LO
   TS
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 = 60 nM
   TI
   LI
   LO
   TS