General Information of the Compound
Compound ID
CP0557765
Compound Name
2-amino-4-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
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Structure
Formula
C28H27ClN6O
Molecular Weight
499.018
Canonical SMILES
Cc1nn(c(Cl)c1C1C(C#N)=C(N)N(C2=C1C(=O)CC(C)(C)C2)c1cccnc1)-c1ccc(C)cc1
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InChI
InChI=1S/C28H27ClN6O/c1-16-7-9-18(10-8-16)35-26(29)23(17(2)33-35)24-20(14-30)27(31)34(19-6-5-11-32-15-19)21-12-28(3,4)13-22(36)25(21)24/h5-11,15,24H,12-13,31H2,1-4H3
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InChIKey
KYVHHTPEJUXMJM-UHFFFAOYSA-N
Physicochemical Property
logP
5.47842
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
100.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 90655442
ChEMBL ID
CHEMBL3237942
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 14700 nM
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