General Information of the Compound
Compound ID
CP0492168
Compound Name
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1,3-oxazol-2-yl)urea
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Structure
Formula
C19H23N5O4
Molecular Weight
385.424
Canonical SMILES
COc1ccc(cc1OC)N(C(=O)NCCCn1cncc1C)c1ncco1
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InChI
InChI=1S/C19H23N5O4/c1-14-12-20-13-23(14)9-4-7-21-18(25)24(19-22-8-10-28-19)15-5-6-16(26-2)17(11-15)27-3/h5-6,8,10-13H,4,7,9H2,1-3H3,(H,21,25)
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InChIKey
FTSRXEZXCZIDHI-UHFFFAOYSA-N
Physicochemical Property
logP
3.13472
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
94.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 155557554
ChEMBL ID
CHEMBL4559062
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: PT01428, Glutaminyl-peptide cyclotransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 69.6 nM
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