General Information of the Compound
Compound ID
CP0514473
Compound Name
3-[3-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3-oxazolidin-2-one
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Structure
Formula
C22H24N2O3
Molecular Weight
364.445
Canonical SMILES
O=C1OCCN1c1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1
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InChI
InChI=1S/C22H24N2O3/c25-22-24(12-13-26-22)17-7-5-8-18(15-17)27-21-19-9-2-1-6-16(19)14-20(21)23-10-3-4-11-23/h1-2,5-9,15,20-21H,3-4,10-14H2/t20-,21-/m0/s1
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InChIKey
ARBQZRTYZNKOMB-SFTDATJTSA-N
Physicochemical Property
logP
3.7838
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
42.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 58393847
ChEMBL ID
CHEMBL3976498
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: PT03762, Sodium/hydrogen exchanger 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000658 LAP1 Mus musculus (Mouse)  1
1
IC50 = 955 nM
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