General Information of the Compound
Compound ID
CP0423495
Compound Name
CHEMBL4874436
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Formula
C19H15N3O2
Molecular Weight
317.348
Canonical SMILES
Cc1cc(=O)n2nc(c(-c3ccccc3)c2[nH]1)-c1cccc(O)c1
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InChI
InChI=1S/C19H15N3O2/c1-12-10-16(24)22-19(20-12)17(13-6-3-2-4-7-13)18(21-22)14-8-5-9-15(23)11-14/h2-11,20,23H,1H3
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InChIKey
QIVIPLSONUZXMT-UHFFFAOYSA-N
Physicochemical Property
logP
3.37062
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
70.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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
CHEMBL4874436
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: PT03001, S-adenosylmethionine synthase isoform type-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 12200 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 75000 nM
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