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GtoPdb Ligand ID: 9474

Synonyms: JTT-305 | MK5442
Compound class: Synthetic organic
Comment: Calcium sensing receptor negative allosteric modulator
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 78.79
Molecular weight 513.21
XLogP 6.72
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(CNC(Cc1ccc(c(c1)F)Cl)(C)C)COC(c1ccccc1c1ccc(c(c1)C)C(=O)O)C
Isomeric SMILES O[C@H](CNC(Cc1ccc(c(c1)F)Cl)(C)C)CO[C@@H](c1ccccc1c1ccc(c(c1)C)C(=O)O)C
InChI InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
InChI Key UNFHDRVFEQPUEL-DENIHFKCSA-N
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Molecular structure representations generated using Open Babel