General Information of the Compound
Compound ID
CP0067045
Compound Name
2-(2,3-dihydro-1H-inden-5-yloxy)-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
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Structure
Formula
C19H20N4O2
Molecular Weight
336.395
Canonical SMILES
CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc4CCCc4c3)nc12
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InChI
InChI=1S/C19H20N4O2/c1-11(2)22-19(24)15-9-20-18-17(15)23-16(10-21-18)25-14-7-6-12-4-3-5-13(12)8-14/h6-11H,3-5H2,1-2H3,(H,20,21)(H,22,24)
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InChIKey
XGDWVOZTJDBLOF-UHFFFAOYSA-N
Physicochemical Property
logP
3.3771
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
79.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 58522237
SID: 163682888
ChEMBL ID
CHEMBL2376338
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: PT01214, Tyrosine-protein kinase JAK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 580 nM
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