Ligand id: 719

Name: calindol

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 27.82
Molecular weight 300.16
XLogP 7.38
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Cook AE, Mistry SN, Gregory KJ, Furness SG, Sexton PM, Scammells PJ, Conigrave AD, Christopoulos A, Leach K. (2015)
Biased allosteric modulation at the CaS receptor engendered by structurally diverse calcimimetics.
Br. J. Pharmacol., 172 (1): 185-200. [PMID:25220431]
2. Faure H, Gorojankina T, Rice N, Dauban P, Dodd RH, Bräuner-Osborne H, Rognan D, Ruat M. (2009)
Molecular determinants of non-competitive antagonist binding to the mouse GPRC6A receptor.
Cell Calcium, 46 (5-6): 323-32. [PMID:19836834]
3. Kessler A, Faure H, Petrel C, Ruat M, Dauban P, Dodd RH. (2004)
N(2)-benzyl-N(1)-(1-(1-naphthyl)ethyl)-3-phenylpropane-1,2-diamines and conformationally restrained indole analogues: development of calindol as a new calcimimetic acting at the calcium sensing receptor.
Bioorg Med Chem Lett., 14: 3345-3349. [PMID:15149704]
4. Petrel C, Kessler A, Dauban P, Dodd RH, Rognan D, Ruat M. (2004)
Positive and negative allosteric modulators of the Ca2+-sensing receptor interact within overlapping but not identical binding sites in the transmembrane domain.
J. Biol. Chem., 279 (18): 18990-7. [PMID:14976203]