General Information of the Compound
Compound ID
CP0386642
Compound Name
US9340500, I-101
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Structure
Formula
C24H30F3N3O2
Molecular Weight
449.517
Canonical SMILES
CC(=O)N1CCC(CC1)n1c(C)c(cc1C(C)(C)C)C(=O)Nc1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C24H30F3N3O2/c1-15-20(22(32)28-18-8-6-7-17(13-18)24(25,26)27)14-21(23(3,4)5)30(15)19-9-11-29(12-10-19)16(2)31/h6-8,13-14,19H,9-12H2,1-5H3,(H,28,32)
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InChIKey
YEPXKYOXFLQSHI-UHFFFAOYSA-N
Physicochemical Property
logP
5.54852
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
54.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 89944294
ChEMBL ID
CHEMBL3953835
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: PT03081, Transient receptor potential cation channel subfamily V member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001031 hTRPV4/CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 7400 nM
   TI
   LI
   LO
   TS
2
Ki = 2600 nM
   TI
   LI
   LO
   TS