General Information of the Compound
Compound ID
CP0423743
Compound Name
US11541023, Compound 1
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Structure
Formula
C18H22N2O2
Molecular Weight
298.386
Canonical SMILES
CC(C)(C)c1ccc(O)c(c1)C(=O)Nc1ccc(CN)cc1
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InChI
InChI=1S/C18H22N2O2/c1-18(2,3)13-6-9-16(21)15(10-13)17(22)20-14-7-4-12(11-19)5-8-14/h4-10,21H,11,19H2,1-3H3,(H,20,22)
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InChIKey
SVSGGNNTSJRRTJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4007
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
75.35
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 57404342
SID: 136949838
ChEMBL ID
CHEMBL2011840
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: PT02196, Plasma kallikrein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 300 nM
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