3CQ

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid


Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
Identifiers2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluoranyl-phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
FormulaC35 H32 F N5 O4 S2
Molecular Weight669.788
TypeNON-POLYMER
Isomeric SMILESCN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O
InChIInChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
InChIKeySOYCFODXNRVBTI-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count0
Bond Count84
Aromatic Bond Count27

Related Resource References

Resource NameReference
Pharos CHEMBL3342332
PubChem 59447577
ChEMBL CHEMBL3342332