General Information of the Compound
Compound ID
CP0534709
Compound Name
N-[1-(4-aminobutylsulfonyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
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Structure
Formula
C16H26N4O4S
Molecular Weight
370.475
Canonical SMILES
NCCCCS(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1
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InChI
InChI=1S/C16H26N4O4S/c17-7-1-2-10-25(22,23)20-8-5-13(6-9-20)18-16(21)14-11-15(24-19-14)12-3-4-12/h11-13H,1-10,17H2,(H,18,21)
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InChIKey
VAKOZGNOZBFUMV-UHFFFAOYSA-N
Physicochemical Property
logP
0.8149
Rotatable Bonds
8
Heavy Atom Count
25
Polar Areas
118.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 155553072
ChEMBL ID
CHEMBL4544590
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 = 494 nM
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