General Information of the Compound
Compound ID
CP0184780
Compound Name
BMS-196085
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Synonyms
170686-10-9
BDBM50106829
BMS-196085
CHEMBL322862
FM0D5L3W03
Methanesulfonamide, N-(5-((1R)-2-(((1R)-1-(4-(difluoromethoxy)phenyl)-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-
Methanesulfonamide, N-(5-(2-((1-(4-(difluoromethoxy)phenyl)-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-, (R-(R*,R*))-
N-(5-{(R)-2-[(R)-1-(4-Difluoromethoxy-phenyl)-2-phenyl-ethylamino]-1-hydroxy-ethyl}-2-hydroxy-phenyl)-methanesulfonamide
SCHEMBL7042488
UNII-FM0D5L3W03
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Structure
Formula
C24H26F2N2O5S
Molecular Weight
492.544
Canonical SMILES
CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](Cc1ccccc1)c1ccc(OC(F)F)cc1
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InChI
InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3/t20-,23+/m1/s1
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InChIKey
XWLVOJZVWRCRMD-OFNKIYASSA-N
Physicochemical Property
logP
3.9721
Rotatable Bonds
11
Heavy Atom Count
34
Polar Areas
107.89
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 9870286
SID: 14835286
ChEMBL ID
CHEMBL322862
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: PT01493, Beta-3 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 21 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( BMS-196085 )
Drug Name BMS-196085
Indication
Diabetic complication
Phase 1
Target(s)
Adrenergic receptor beta-3 (ADRB3)
 Target Info 
Inhibitor