SB-423562   Click here for help

GtoPdb Ligand ID: 9476

Synonyms: NPSP795 | SHP-635
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 102.58
Molecular weight 436.24
XLogP 3.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(cc1OCC(CNC(CC1Cc2c(C1)cccc2)(C)C)O)CCC(=O)O
Isomeric SMILES N#Cc1ccc(cc1OC[C@@H](CNC(CC1Cc2c(C1)cccc2)(C)C)O)CCC(=O)O
InChI InChI=1S/C26H32N2O4/c1-26(2,14-19-11-20-5-3-4-6-21(20)12-19)28-16-23(29)17-32-24-13-18(8-10-25(30)31)7-9-22(24)15-27/h3-7,9,13,19,23,28-29H,8,10-12,14,16-17H2,1-2H3,(H,30,31)/t23-/m1/s1
InChI Key NJBFJCJKWWIKRD-HSZRJFAPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
Synonyms Click here for help
NPSP795 | SHP-635
Database Links Click here for help
GtoPdb PubChem SID 329968416
PubChem CID 9910902
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