General Information of the Compound
Compound ID
CP0516722
Compound Name
US9409915, 22
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Structure
Formula
C27H28F3N7
Molecular Weight
507.564
Canonical SMILES
Cn1nc(c(C#N)c1-c1nc2cc(nc(N3CCCCC3)c2[nH]1)-c1ccccc1C(F)(F)F)C(C)(C)C
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InChI
InChI=1S/C27H28F3N7/c1-26(2,3)23-17(15-31)22(36(4)35-23)24-32-20-14-19(16-10-6-7-11-18(16)27(28,29)30)33-25(21(20)34-24)37-12-8-5-9-13-37/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,32,34)
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InChIKey
SSWKMQLMVOPCCO-UHFFFAOYSA-N
Physicochemical Property
logP
6.20368
Rotatable Bonds
3
Heavy Atom Count
37
Polar Areas
86.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 137210027
ChEMBL ID
CHEMBL3910035
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: PT00608, Transient receptor potential M8 protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1.4 nM
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