General Information of the Compound
Compound ID
CP0530199
Compound Name
5-Allyl-3-(3,5-bis-trifluoromethyl-benzyl)-5-(1H-indol-3-ylmethyl)-oxazolidine-2,4-dione
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Structure
Formula
C24H18F6N2O3
Molecular Weight
496.407
Canonical SMILES
FC(F)(F)c1cc(CN2C(=O)OC(CC=C)(Cc3c[nH]c4ccccc34)C2=O)cc(c1)C(F)(F)F
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InChI
InChI=1S/C24H18F6N2O3/c1-2-7-22(11-15-12-31-19-6-4-3-5-18(15)19)20(33)32(21(34)35-22)13-14-8-16(23(25,26)27)10-17(9-14)24(28,29)30/h2-6,8-10,12,31H,1,7,11,13H2
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InChIKey
NUMJKLJZURQQJJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.2419
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
62.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 10480944
SID: 15504851
ChEMBL ID
CHEMBL173013
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 = 31 nM
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