General Information of the Compound
Compound ID
CP0464427
Compound Name
2'-(3,3-Dimethyl-2-oxo-piperidin-1-ylmethyl)-4'-oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
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Structure
Formula
C28H30N4O5S
Molecular Weight
534.638
Canonical SMILES
Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2CN2CCCC(C)(C)C2=O)-c2ncco2)c1C
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InChI
InChI=1S/C28H30N4O5S/c1-18-19(2)30-37-25(18)31-38(34,35)24-9-6-5-8-23(24)22-11-10-20(26-29-13-15-36-26)16-21(22)17-32-14-7-12-28(3,4)27(32)33/h5-6,8-11,13,15-16,31H,7,12,14,17H2,1-4H3
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InChIKey
FPJPMEXULUCUCB-UHFFFAOYSA-N
Physicochemical Property
logP
5.56284
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
118.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 11082049
SID: 16151717
ChEMBL ID
CHEMBL283610
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: PT01783, Endothelin receptor type B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 360 nM
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.39 nM
   TI
   LI
   LO
   TS