General Information of the Compound
Compound ID
CP0408744
Compound Name
MLS-0425662.0001
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Structure
Formula
C22H24N4O5S
Molecular Weight
456.524
Canonical SMILES
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2N(CCc2c1)C(=O)C1CC1
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InChI
InChI=1S/C22H24N4O5S/c27-22(16-1-2-16)25-10-9-17-15-20(7-8-21(17)25)32(30,31)24-13-11-23(12-14-24)18-3-5-19(6-4-18)26(28)29/h3-8,15-16H,1-2,9-14H2
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InChIKey
CXRWYPDRKHTCGZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.4048
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
104.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 44251468
ChEMBL ID
CHEMBL1717353
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: PT03645, Nucleotide-binding oligomerization domain-containing protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 6500 nM
   TI
   LI
   LO
   TS
Protein ID: PT03970, Nucleotide-binding oligomerization domain-containing protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 8450 nM
   TI
   LI
   LO
   TS