evocalcet   Click here for help

GtoPdb Ligand ID: 9042

Synonyms: KHK-7580 | MT-4580
PDB Ligand
Compound class: Synthetic organic
Comment: Evocalcet is an investigational calcium-sensing receptor (CASR) agonist, or calcimimetic. CASR is a G protein-coupled receptor.
This compound is claimed in patent US8362274 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 52.57
Molecular weight 374.2
XLogP 5.08
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)Cc1ccc(cc1)N1CCC(C1)NC(c1cccc2c1cccc2)C
Isomeric SMILES OC(=O)Cc1ccc(cc1)N1CC[C@@H](C1)N[C@@H](c1cccc2c1cccc2)C
InChI InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
InChI Key RZNUIYPHQFXBAN-XLIONFOSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
10098 evocalcet
Synonyms Click here for help
KHK-7580 | MT-4580
Database Links Click here for help
CAS Registry No. 870964-67-3 (source: WHO INN record)
DrugCentral Ligand 5307
GtoPdb PubChem SID 315661127
PubChem CID 71242808
RCSB PDB Ligand H43
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