General Information of the Compound
Compound ID
CP0536067
Compound Name
1-(1,3-benzothiazol-2-yl)-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
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Structure
Formula
C20H18N6O2S
Molecular Weight
406.471
Canonical SMILES
CNc1cc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)c(C)c2)ncn1
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InChI
InChI=1S/C20H18N6O2S/c1-12-9-13(28-18-10-17(21-2)22-11-23-18)7-8-14(12)24-19(27)26-20-25-15-5-3-4-6-16(15)29-20/h3-11H,1-2H3,(H,21,22,23)(H2,24,25,26,27)
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InChIKey
MVVMXYWHIRXROA-UHFFFAOYSA-N
Physicochemical Property
logP
4.87272
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
101.06
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 137632556
ChEMBL ID
CHEMBL4068972
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: PT01116, RAF proto-oncogene serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
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