38H
Summary
| Name: | 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid |
| Formula: | C35 H28 N8 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 688.778 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7 |
| InChI | InChI | 1.03 | InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44) |
| InChIKey | InChI | 1.03 | LMOJCFKMCAPGGY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5 |
| SMILES | CACTVS | 3.385 | OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(=O)O |
