HaloPROTAC-E

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 3
Total Number of Articles : 1
PubChem 154723985
Molecular Formula

C39H56ClN5O8S

SMILES

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O)OCCOCCOCCOCCCCCCCl

InChI

InChI=1S/C39H56ClN5O8S/c1-27-33(54-26-43-27)28-9-10-29(32(21-28)53-20-19-52-18-17-51-16-15-50-14-8-6-5-7-13-40)23-42-35(47)31-22-30(46)24-45(31)36(48)34(38(2,3)4)44-37(49)39(25-41)11-12-39/h9-10,21,26,30-31,34,46H,5-8,11-20,22-24H2,1-4H3,(H,42,47)(H,44,49)/t30-,31+,34-/m1/s1

synonyms
  • HaloPROTAC-E
  • 2365478-58-4
  • (2S,4R)-N-(2-(2-(2-(2-((6-Chlorohexyl)oxy)ethoxy)ethoxy)ethoxy)-4-(4-methylthiazol-5-yl)benzyl)-1-((S)-2-(1-cyanocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
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Properties
Property Value
MW 790.4 g/mol
HBD 3
HBA 11
Rotatable Bond Count 24
Exact Mass 789.3538126 g/mol
Monoisotopic Mass 789.3538126 g/mol
Heavy Atom Count 54
Isotope Atom Count 0
Atom Stereo Count 3
Covalent Unit Count 1
Complexity 1250
xlogp 4.1
Topological Polar Surface Area 201