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GtoPdb Ligand ID: 718

Synonyms: NPS R-568 | NPS R568 | R 568
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 21.26
Molecular weight 303.14
XLogP 4.82
No. Lipinski's rules broken 0
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Canonical SMILES COc1cccc(c1)C(NCCCc1ccccc1Cl)C
Isomeric SMILES COc1cccc(c1)[C@H](NCCCc1ccccc1Cl)C
InChI InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
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. Davey AE, Leach K, Valant C, Conigrave AD, Sexton PM, Christopoulos A. (2012)
Positive and negative allosteric modulators promote biased signaling at the calcium-sensing receptor.
Endocrinology, 153 (3): 1232-41. [PMID:22210744]
3. Nemeth EF, Steffey ME, Hammerland LG, Hung BC, Van Wagenen BC, DelMar EG, Balandrin MF. (1998)
Calcimimetics with potent and selective activity on the parathyroid calcium receptor.
Proc Natl Acad Sci USA, 95 (7): 4040-5. [PMID:9520489]