General Information of the Compound
Compound ID
CP0235806
Compound Name
3-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid
    Show/Hide
Synonyms
3-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid
3-[3-[[(2R)-3-[[2-(2,3-Dihydro-1H-indene-2-yl)-1,1-dimethylethyl]amino]-2-hydroxypropyl]oxy]-4,5-difluorophenyl]propionic acid
753449-67-1
AKOS030261487
BDBM50346036
CHEMBL1198855
DB05255
DIH95YP7J3
GTPL9473
Ronacaleret
Ronacaleret [INN]
SB 751689
SB-751689
SB16763
SCHEMBL3737849
UNII-DIH95YP7J3
    Show/Hide
Structure
Formula
C25H31F2NO4
Molecular Weight
447.522
Canonical SMILES
CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(O)=O)cc(F)c1F
    Show/Hide
InChI
InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1
    Show/Hide
InChIKey
FQJISUPNMFRIFZ-HXUWFJFHSA-N
CAS
753449-67-1
Physicochemical Property
logP
3.895
Rotatable Bonds
11
Heavy Atom Count
32
Polar Areas
78.79
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
32

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10345214
SID: 24843560
ChEMBL ID
CHEMBL1198855
DrugBank ID
DB05255
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: PT01916, Extracellular calcium-sensing receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 146 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06044, Extracellular calcium-sensing receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 320 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Ronacaleret )
Drug Name Ronacaleret
Company GSK
Indication
Osteoporosis
Discontinued in Phase 2
Target(s)
Extracellular calcium-sensing receptor (CASR)
 Target Info 
Antagonist