General Information of the Compound
Compound ID
CP0458809
Compound Name
6-(2-{(R)-1-[(R)-2-Hydroxy-3-(2-indan-2-yl-1,1-dimethyl-ethylamino)-propoxy]-ethyl}-phenyl)-tricyclo[3.2.1.0*2,4*]octane-3-carboxylic acid
    Show/Hide
Structure
Formula
C33H43NO4
Molecular Weight
517.71
Canonical SMILES
C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1C1CC2CC1C1C2C1C(O)=O
    Show/Hide
InChI
InChI=1S/C33H43NO4/c1-19(25-10-6-7-11-26(25)27-14-23-15-28(27)30-29(23)31(30)32(36)37)38-18-24(35)17-34-33(2,3)16-20-12-21-8-4-5-9-22(21)13-20/h4-11,19-20,23-24,27-31,34-35H,12-18H2,1-3H3,(H,36,37)/t19-,23?,24-,27?,28?,29?,30?,31?/m1/s1
    Show/Hide
InChIKey
KDKRHKYQJHCYEN-XJHGNMNBSA-N
Physicochemical Property
logP
5.3686
Rotatable Bonds
11
Heavy Atom Count
38
Polar Areas
78.79
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 54583479
ChEMBL ID
CHEMBL1783936
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3500 nM
   TI
   LI
   LO
   TS