General Information of the Compound
Compound ID
CP0885648
Compound Name
3-(3,5-Dimethyl-benzyl)-5-(1H-indol-3-ylmethyl)-oxazolidine-2,4-dione
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Structure
Formula
C21H20N2O3
Molecular Weight
348.402
Canonical SMILES
Cc1cc(C)cc(CN2C(=O)OC(Cc3c[nH]c4ccccc34)C2=O)c1
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InChI
InChI=1S/C21H20N2O3/c1-13-7-14(2)9-15(8-13)12-23-20(24)19(26-21(23)25)10-16-11-22-18-6-4-3-5-17(16)18/h3-9,11,19,22H,10,12H2,1-2H3
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InChIKey
CWKCHSOULBLCED-UHFFFAOYSA-N
Physicochemical Property
logP
3.87484
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
62.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 10405461
SID: 15422730
ChEMBL ID
CHEMBL174464
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 683 nM
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