General Information of the Compound
Compound ID
CP0383127
Compound Name
N-(1-((3-aminopropyl)sulfonyl)piperidin-4-yl)-2-oxoindoline-5-carboxamide
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Structure
Formula
C17H24N4O4S
Molecular Weight
380.47
Canonical SMILES
NCCCS(=O)(=O)N1CCC(CC1)NC(=O)c1ccc2NC(=O)Cc2c1
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InChI
InChI=1S/C17H24N4O4S/c18-6-1-9-26(24,25)21-7-4-14(5-8-21)19-17(23)12-2-3-15-13(10-12)11-16(22)20-15/h2-3,10,14H,1,4-9,11,18H2,(H,19,23)(H,20,22)
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InChIKey
KTMLCHHLQDOODJ-UHFFFAOYSA-N
Physicochemical Property
logP
0.054
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
121.6
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 127047451
ChEMBL ID
CHEMBL3797419
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
CL000314 HEK293T/17 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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