General Information of the Compound
Compound ID
CP0579491
Compound Name
N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
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Structure
Formula
C30H32N6O4
Molecular Weight
540.624
Canonical SMILES
COc1cc(OC)cc(c1)C(=O)c1c[nH]c2nc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)ccc12
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InChI
InChI=1S/C30H32N6O4/c1-5-28(37)33-26-16-20(36-12-10-35(2)11-13-36)6-8-25(26)32-27-9-7-23-24(18-31-30(23)34-27)29(38)19-14-21(39-3)17-22(15-19)40-4/h5-9,14-18H,1,10-13H2,2-4H3,(H,33,37)(H2,31,32,34)
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InChIKey
VBNPVHZLJCLFKL-UHFFFAOYSA-N
Physicochemical Property
logP
4.431
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
111.82
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
40

"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: 146271387
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: PT01343, Fibroblast growth factor receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 1.5 nM
   TI
   LI
   LO
   TS