General Information of the Compound
Compound ID
CP0390458
Compound Name
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
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Structure
Formula
C21H29NO4
Molecular Weight
359.466
Canonical SMILES
CCCCCC(=C)[C@@H](O)[C@H](C)C(=O)N1[C@@H](Cc2ccccc2)COC1=O
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InChI
InChI=1S/C21H29NO4/c1-4-5-7-10-15(2)19(23)16(3)20(24)22-18(14-26-21(22)25)13-17-11-8-6-9-12-17/h6,8-9,11-12,16,18-19,23H,2,4-5,7,10,13-14H2,1,3H3/t16-,18-,19+/m0/s1
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InChIKey
JSIYFMCFASVUJH-YTQUADARSA-N
Physicochemical Property
logP
3.71
Rotatable Bonds
9
Heavy Atom Count
26
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 49846983
SID: 104175189
ChEMBL ID
CHEMBL3763273
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: PT05336, Interleukin-6 receptor subunit beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
CC50 > 100000 nM
   TI
   LI
   LO
   TS