General Information of the Compound
Compound ID
CP0517241
Compound Name
US9409915, 24
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Structure
Formula
C27H29F3N8
Molecular Weight
522.579
Canonical SMILES
CN1CCN(CC1)c1nc(cc2nc([nH]c12)-c1c(C#N)c(nn1C)C(C)(C)C)-c1ccccc1C(F)(F)F
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InChI
InChI=1S/C27H29F3N8/c1-26(2,3)23-17(15-31)22(37(5)35-23)24-32-20-14-19(16-8-6-7-9-18(16)27(28,29)30)33-25(21(20)34-24)38-12-10-36(4)11-13-38/h6-9,14H,10-13H2,1-5H3,(H,32,34)
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InChIKey
BFAIJLJRRSPRKA-UHFFFAOYSA-N
Physicochemical Property
logP
4.96518
Rotatable Bonds
3
Heavy Atom Count
38
Polar Areas
89.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 136413943
ChEMBL ID
CHEMBL3898632
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 = 7.4 nM
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