A1JFB
Summary
| Name: | Zilurgisertib |
| Synonyms: | 2-azanyl-5-[4-[(1~{R},5~{S})-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-1,4-dien-1-yl]-~{N}-(4-oxidanyl-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide |
| Formula: | C30 H40 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 504.664 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-5-[4-[(1~{R},5~{S})-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclohexa-1,4-dien-1-yl]-~{N}-(4-oxidanyl-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H40N4O3/c31-26-25(27(35)33-28-7-10-29(36,11-8-28)12-9-28)15-21(17-32-26)20-1-3-22(4-2-20)30-16-23(30)18-34(19-30)24-5-13-37-14-6-24/h1,4,15,17,23-24,36H,2-3,5-14,16,18-19H2,(H2,31,32)(H,33,35)/t23-,28-,29+,30+/m1/s1 |
| InChIKey | InChI | 1.06 | FZBUJPGOPVXCQM-HYPLZALKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncc(cc1C(=O)NC23CCC(O)(CC2)CC3)C4=CCC(=CC4)[C@@]56C[C@@H]5CN(C6)C7CCOCC7 |
| SMILES | CACTVS | 3.385 | Nc1ncc(cc1C(=O)NC23CCC(O)(CC2)CC3)C4=CCC(=CC4)[C]56C[CH]5CN(C6)C7CCOCC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1C(=O)NC23CCC(CC2)(CC3)O)N)C4=CCC(=CC4)[C@@]56C[C@@H]5CN(C6)C7CCOCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1C(=O)NC23CCC(CC2)(CC3)O)N)C4=CCC(=CC4)C56CC5CN(C6)C7CCOCC7 |
