Structure details of probe A-1155463 and control A-1107969
| A-1155463 | A-1107969 | |
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| IUPAC name | 5-(3-(4-(3-dimethylamino-prop-1-ynyl)-2-fluoro-phenoxy)-propyl)-2-(10-((7-thia-9-aza-bicyclo[4.3.0]nona-1,3,5,8-tetraen-8-ylamino)-formyl)-3-aza-bicyclo[4.4.0]deca-1(10),6,8-trien-3-yl)-thiazole-4-carboxylic acid | 5-(2-(4-(2,4,8,9-tetraaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-yl)-phenoxy)-ethyl)-2-(10-((7-thia-9-aza-bicyclo[4.3.0]nona-1,3,5,8-tetraen-8-ylamino)-formyl)-3-aza-bicyclo[4.4.0]deca-1(10),6,8-trien-3-yl)-thiazole-4-carboxylic acid |
| Molecular weight | 669.2 g/mol | 674.2 g/mol |
| SMILES | CN(C)CC#Cc1ccc(c(c1)F)OCCCc1c(C(O)=O)nc(N2CCc3cccc(C(Nc4nc5ccccc5s4)=O)c3C2)s1 | C1CN(Cc2c1cccc2C(Nc1nc2ccccc2s1)=O)c1nc(C(O)=O)c(CCOc2ccc(cc2)n2c3c(cncn3)cn2)s1 |
| InChi | InChI=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) | InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43) |
| InChi key | SOYCFODXNRVBTI-UHFFFAOYSA-N | AUSCDMYCFSINPV-UHFFFAOYSA-N |
| Molecular formular | C35H32FN5O4S2 | C34H26N8O4S2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 13 | 10 |
| Number of hydrogen bond acceptors | 9 | 11 |
| Number of hydrogen bond donors | 2 | 2 |