General Information of the Compound
Compound ID
CP0449291
Compound Name
5-(2,5-dimethylphenyl)-N-(2,6-dimethylphenyl)-1-methylpyrrole-2-carboxamide
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Structure
Formula
C22H24N2O
Molecular Weight
332.447
Canonical SMILES
Cc1ccc(C)c(c1)-c1ccc(C(=O)Nc2c(C)cccc2C)n1C
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InChI
InChI=1S/C22H24N2O/c1-14-9-10-15(2)18(13-14)19-11-12-20(24(19)5)22(25)23-21-16(3)7-6-8-17(21)4/h6-13H,1-5H3,(H,23,25)
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InChIKey
ZWPSJECOTGKAKZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.17808
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
34.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 56682427
ChEMBL ID
CHEMBL1824253
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: PT01779, Sphingosine 1-phosphate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
IC50 = 6300 nM
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