A1E5B
Summary
| Name: | Ceralasertib |
| Formula: | C20 H24 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 412.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | azanylidene-methyl-[1-[6-[(3~{R})-3-methylmorpholin-4-yl]-2-(1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidanylidene-$l^{6}-sulfane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H24N6O2S/c1-13-12-28-8-7-26(13)18-9-17(20(4-5-20)29(2,21)27)24-19(25-18)15-10-22-11-16-14(15)3-6-23-16/h3,6,9-11,13,21,23H,4-5,7-8,12H2,1-2H3/t13-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | DTTJKLNXNZAVSM-MUWSIPGASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2cc(nc(n2)c3cncc4[nH]ccc34)C5(CC5)[S@@](C)(=N)=O |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(nc(n2)c3cncc4[nH]ccc34)C5(CC5)[S](C)(=N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc(nc(n2)c3cncc4c3cc[nH]4)C5(CC5)S(=N)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(nc(n2)c3cncc4c3cc[nH]4)C5(CC5)S(=N)(=O)C |
