General Information of the Compound
Compound ID
CP0197534
Compound Name
US11168095, Example 42
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Structure
Formula
C23H23N7O2
Molecular Weight
429.484
Canonical SMILES
Cc1ncn(c1C)-c1ccc2OCCCCn3cnnc3-c3cccc(NC(=O)c2c1)n3
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InChI
InChI=1S/C23H23N7O2/c1-15-16(2)30(13-24-15)17-8-9-20-18(12-17)23(31)27-21-7-5-6-19(26-21)22-28-25-14-29(22)10-3-4-11-32-20/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,26,27,31)
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InChIKey
VUDQEVYDOQKSDX-UHFFFAOYSA-N
Physicochemical Property
logP
3.56754
Rotatable Bonds
1
Heavy Atom Count
32
Polar Areas
99.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 142411831
ChEMBL ID
CHEMBL4536051
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: PT01533, Mitogen-activated protein kinase kinase kinase 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 <= 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 <= 100 nM