GSK591 |
SGC2096 |
SGC3185 |
Physical and chemical properties for GSK3185
|
Molecular weight
|
854.4
|
Molecular formula
|
C42H62N8O9S |
IUPAC name
|
6-(5-(2-(2-(2-(2-(3-(3-(4-((3-(3-aza-bicyclo[4.4.0]deca-1(10),6,8-trien-3-yl)-2-hydroxy-propylamino)-formyl)-pyridin-2-ylamino)-azetidin-1-yl)-3-oxo-propoxy)-ethoxy)-ethoxy)-ethoxy)-ethylamino)-5-oxo-pentyl)-7-thia-2,4-diaza-bicyclo[3.3.0]octan-3-one |
MollogP
|
1.341 |
PSA
|
175.1 |
No. of chiral centres
|
4 |
No. of rotatable bonds
|
30 |
No. of hydrogen bond acceptors
|
16 |
No. of hydrogen bond donors
|
6 |
SMILES: [H][C@@]12[C@H](CCCCC(NCCOCCOCCOCCOCCC(N3CC(C3)Nc3cc(ccn3)C(NC[C@@H](CN3CCc4ccccc4C3)O)=O)=O)=O)SC[C@]1([H])NC(N2)=O
InChI: InChI=1S/C42H62N8O9S/c51-34(28-49-14-10-30-5-1-2-6-32(30)25-49)24-45-41(54)31-9-12-43-37(23-31)46-33-26-50(27-33)39(53)11-15-56-17-19-58-21-22-59-20-18-57-16-13-44-38(52)8-4-3-7-36-40-35(29-60-36)47-42(55)48-40/h1-2,5-6,9,12,23,33-36,40,51H,3-4,7-8,10-11,13-22,24-29H2,(H,43,46)(H,44,52)(H,45,54)(H2,47,48,55)/t34-,35-,36-,40-/m0/s1
InChIKey: PZIWNLNYZRZJCY-VNLYVSNMSA-N