A1JSO
Summary
| Name: | Sitravatinib |
| Synonyms: | N1'-[3-fluoranyl-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
| Formula: | C33 H29 F2 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 629.676 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}1'-[3-fluoranyl-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42) |
| InChIKey | InChI | 1.06 | WLAVZAAODLTUSW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCNCc1ccc(nc1)c2sc3c(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)cc4F)ccnc3c2 |
| SMILES | CACTVS | 3.385 | COCCNCc1ccc(nc1)c2sc3c(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)cc4F)ccnc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCCNCc1ccc(nc1)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCCNCc1ccc(nc1)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F |
