Structure details of probe GSK778


GSK778
2D structure
IUPAC name 4-[2-(methoxymethyl)-1-[(1R)-1-phenylethyl]-8-[[(3S)-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-isoxazole
Molecular weight 511.26 g/mol
SMILES Cc1c(c2cc3c(cc2OC[C@H]2CCNC2)c2c(cn3)nc(COC)n2[C@H](C)c2ccccc2)c(C)on1
InChi InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1
InChi key ZORLJXWXFABTPZ-CTNGQTDRSA-N
Molecular formular C30H33N5O3
Number of chiral centres 2
Number of rotational bonds 8
Number of hydrogen bond acceptors 7
Number of hydrogen bond donors 1