General Information of the Compound
Compound ID
CP0352195
Compound Name
5-cyclopropyl-N-(1-piperidin-4-ylsulfonylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
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Structure
Formula
C17H26N4O4S
Molecular Weight
382.486
Canonical SMILES
O=C(NC1CCN(CC1)S(=O)(=O)C1CCNCC1)c1cc(on1)C1CC1
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InChI
InChI=1S/C17H26N4O4S/c22-17(15-11-16(25-20-15)12-1-2-12)19-13-5-9-21(10-6-13)26(23,24)14-3-7-18-8-4-14/h11-14,18H,1-10H2,(H,19,22)
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InChIKey
FTLBELHCJVMQRS-UHFFFAOYSA-N
Physicochemical Property
logP
0.828
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
104.54
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 155548010
ChEMBL ID
CHEMBL4535915
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 = 183 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 167 nM
2 Ki = 17 nM