General Information of the Compound
Compound ID
CP0385713
Compound Name
4-(2,3-dihydroindol-1-ylmethyl)-N-[4-(dimethylamino)phenyl]benzamide
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Structure
Formula
C24H25N3O
Molecular Weight
371.484
Canonical SMILES
CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc34)cc2)cc1
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InChI
InChI=1S/C24H25N3O/c1-26(2)22-13-11-21(12-14-22)25-24(28)20-9-7-18(8-10-20)17-27-16-15-19-5-3-4-6-23(19)27/h3-14H,15-17H2,1-2H3,(H,25,28)
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InChIKey
PLWWHADGKMJVJN-UHFFFAOYSA-N
Physicochemical Property
logP
4.5676
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 44229054
ChEMBL ID
CHEMBL1731586
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 > 20000 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 > 20000 nM
   TI
   LI
   LO
   TS