General Information of the Compound
Compound ID
CP0904101
Compound Name
N-[2-[(1,1-dioxothian-4-yl)-methyl-amino]-2-oxo-ethyl]-1-(p-tolyl)cyclopropanecarboxamide
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Structure
Formula
C19H26N2O4S
Molecular Weight
378.494
Canonical SMILES
Cc1ccc(C2(C(=O)NCC(=O)N(C)C3CCS(=O)(=O)CC3)CC2)cc1
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InChI
InChI=1S/C19H26N2O4S/c1-14-3-5-15(6-4-14)19(9-10-19)18(23)20-13-17(22)21(2)16-7-11-26(24,25)12-8-16/h3-6,16H,7-13H2,1-2H3,(H,20,23)
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InChIKey
VKUBFSJDFJTOAO-UHFFFAOYSA-N
Physicochemical Property
logP
1.17842
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
83.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 71449010
ChEMBL ID
CHEMBL4475045
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: PT06210, Krueppel-like factor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS