General Information of the Compound
Compound ID
CP0576704
Compound Name
N-[2-[2-(dimethylamino)ethyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
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Formula
C24H28N6O3
Molecular Weight
448.527
Canonical SMILES
CN(C)CCn1cc2cc(NC(=O)c3coc(n3)-c3ccnc(C)c3)c(cc2n1)C(C)(C)O
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InChI
InChI=1S/C24H28N6O3/c1-15-10-16(6-7-25-15)23-27-21(14-33-23)22(31)26-20-11-17-13-30(9-8-29(4)5)28-19(17)12-18(20)24(2,3)32/h6-7,10-14,32H,8-9H2,1-5H3,(H,26,31)
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InChIKey
OVBBOHRFQUWACF-UHFFFAOYSA-N
Physicochemical Property
logP
3.43602
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
109.31
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
33

"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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ChEMBL ID
CHEMBL4745104
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: PT00821, Interleukin-1 receptor-associated kinase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 58.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.7 nM