General Information of the Compound
Compound ID
CP0402744
Compound Name
US9409915, 92
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Structure
Formula
C23H25ClFN5O
Molecular Weight
441.938
Canonical SMILES
CC(C)Oc1nc(cc2nc([nH]c12)-c1c(Cl)c(nn1C)C(C)(C)C)-c1ccccc1F
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InChI
InChI=1S/C23H25ClFN5O/c1-12(2)31-22-18-16(11-15(27-22)13-9-7-8-10-14(13)25)26-21(28-18)19-17(24)20(23(3,4)5)29-30(19)6/h7-12H,1-6H3,(H,26,28)
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InChIKey
MDVWRYDUKDRAGT-UHFFFAOYSA-N
Physicochemical Property
logP
5.9026
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
68.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 136360743
ChEMBL ID
CHEMBL3937530
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 = 2.8 nM
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