General Information of the Compound
Compound ID
CP0534504
Compound Name
5-cyclopropyl-N-[1-(1-ethylpiperidin-4-yl)sulfonylpiperidin-4-yl]-1,2-oxazole-3-carboxamide
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Structure
Formula
C19H30N4O4S
Molecular Weight
410.54
Canonical SMILES
CCN1CCC(CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1
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InChI
InChI=1S/C19H30N4O4S/c1-2-22-9-7-16(8-10-22)28(25,26)23-11-5-15(6-12-23)20-19(24)17-13-18(27-21-17)14-3-4-14/h13-16H,2-12H2,1H3,(H,20,24)
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InChIKey
GCTASLHWUYVNIA-UHFFFAOYSA-N
Physicochemical Property
logP
1.5603
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
95.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 155549735
ChEMBL ID
CHEMBL4539611
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 = 617 nM
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