General Information of the Compound
Compound ID
CP0481140
Compound Name
US9422293, 200
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Structure
Formula
C29H36F3N7
Molecular Weight
539.65
Canonical SMILES
CC(C)(C)c1ccc(Nc2nc(nc3CCN(CCc23)c2ncccc2C(F)(F)F)N2CCCCC2)cc1N
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InChI
InChI=1S/C29H36F3N7/c1-28(2,3)21-10-9-19(18-23(21)33)35-25-20-11-16-38(26-22(29(30,31)32)8-7-13-34-26)17-12-24(20)36-27(37-25)39-14-5-4-6-15-39/h7-10,13,18H,4-6,11-12,14-17,33H2,1-3H3,(H,35,36,37)
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InChIKey
DQWKVFSMFBCRDI-UHFFFAOYSA-N
Physicochemical Property
logP
6.1092
Rotatable Bonds
4
Heavy Atom Count
39
Polar Areas
83.2
Hydrogen Bond Donor Count
2
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: 58972797
ChEMBL ID
CHEMBL3985157
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 = 30 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 = 110 nM
   TI
   LI
   LO
   TS