General Information of the Compound
Compound ID
CP0377746
Compound Name
4-[4-(6-propan-2-yloxypyridin-3-yl)oxyphenyl]butan-2-ylurea
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Structure
Formula
C19H25N3O3
Molecular Weight
343.427
Canonical SMILES
CC(C)Oc1ccc(Oc2ccc(CCC(C)NC(N)=O)cc2)cn1
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InChI
InChI=1S/C19H25N3O3/c1-13(2)24-18-11-10-17(12-21-18)25-16-8-6-15(7-9-16)5-4-14(3)22-19(20)23/h6-14H,4-5H2,1-3H3,(H3,20,22,23)
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InChIKey
RIGADVBJTCKTTQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.6505
Rotatable Bonds
8
Heavy Atom Count
25
Polar Areas
86.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 49855402
SID: 104228395
ChEMBL ID
CHEMBL1630702
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: PT01270, Acetyl-CoA carboxylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 1200 nM
   TI
   LI
   LO
   TS
Protein ID: PT04130, Acetyl-CoA carboxylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 2900 nM
   TI
   LI
   LO
   TS
Protein ID: PT01119, Acetyl-CoA carboxylase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 150 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 150 nM