General Information of the Compound
Compound ID
CP0438644
Compound Name
5-cyclopropyl-N-[1-(1-methylpiperidin-4-yl)sulfonylpiperidin-4-yl]-1,2-oxazole-3-carboxamide
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Structure
Formula
C18H28N4O4S
Molecular Weight
396.513
Canonical SMILES
CN1CCC(CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1
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InChI
InChI=1S/C18H28N4O4S/c1-21-8-6-15(7-9-21)27(24,25)22-10-4-14(5-11-22)19-18(23)16-12-17(26-20-16)13-2-3-13/h12-15H,2-11H2,1H3,(H,19,23)
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InChIKey
DOMSNVMWXMGHSL-UHFFFAOYSA-N
Physicochemical Property
logP
1.1702
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
95.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 155557623
ChEMBL ID
CHEMBL4558640
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: PT03868, Histone-lysine N-methyltransferase SMYD3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 300 nM
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