General Information of the Compound
Compound ID
CP0140835
Compound Name
5-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
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Structure
Formula
C31H33N7O4
Molecular Weight
567.65
Canonical SMILES
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12
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InChI
InChI=1S/C31H33N7O4/c1-30(2)23-16-20(8-9-21(23)27(40)41-30)33-29-32-17-22(25(35-29)34-24(18-39)19-6-4-3-5-7-19)26-36-28(37-42-26)31-10-13-38(14-11-31)15-12-31/h3-9,16-17,24,39H,10-15,18H2,1-2H3,(H2,32,33,34,35)/t24-/m1/s1
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InChIKey
RVFYCRCCTDEQQD-XMMPIXPASA-N
Physicochemical Property
logP
4.5585
Rotatable Bonds
8
Heavy Atom Count
42
Polar Areas
138.53
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
11
Complexity
42

"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: 154697875
ChEMBL ID
CHEMBL4780798
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: PT01878, Mitogen-activated protein kinase kinase kinase kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.28 nM
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