General Information of the Compound
Compound ID
CP0519432
Compound Name
5-cyclopropyl-N-[1-[4-(piperidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-1,2-oxazole-3-carboxamide
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Structure
Formula
C24H32N4O4S
Molecular Weight
472.611
Canonical SMILES
O=C(NC1CCN(CC1)S(=O)(=O)c1ccc(CN2CCCCC2)cc1)c1cc(on1)C1CC1
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InChI
InChI=1S/C24H32N4O4S/c29-24(22-16-23(32-26-22)19-6-7-19)25-20-10-14-28(15-11-20)33(30,31)21-8-4-18(5-9-21)17-27-12-2-1-3-13-27/h4-5,8-9,16,19-20H,1-3,6-7,10-15,17H2,(H,25,29)
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InChIKey
RFACOAONXJHTPT-UHFFFAOYSA-N
Physicochemical Property
logP
3.121
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
95.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 155518897
ChEMBL ID
CHEMBL4447104
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 = 919 nM
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