General Information of the Compound
Compound ID
CP0438643
Compound Name
5-cyclopropyl-N-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
    Show/Hide
Structure
Formula
C19H30N4O4S
Molecular Weight
410.54
Canonical SMILES
O=C(NC1CCN(CC1)S(=O)(=O)CCCN1CCCC1)c1cc(on1)C1CC1
    Show/Hide
InChI
InChI=1S/C19H30N4O4S/c24-19(17-14-18(27-21-17)15-4-5-15)20-16-6-11-23(12-7-16)28(25,26)13-3-10-22-8-1-2-9-22/h14-16H,1-13H2,(H,20,24)
    Show/Hide
InChIKey
VZXMBUKWSAMLKJ-UHFFFAOYSA-N
Physicochemical Property
logP
1.5619
Rotatable Bonds
8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 155567688
ChEMBL ID
CHEMBL4588080
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 = 1517 nM
   TI
   LI
   LO
   TS