IXC
Summary
| Name: | 3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide |
| Formula: | C41 H38 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 722.857 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[2-methylsulfanyl-5-[2-[(4-piperazin-1-ylphenyl)amino]pyridin-4-yl]-1~{H}-imidazol-4-yl]phenyl]-3-oxidanyl-2-[(3-oxidanylidene-1~{H}-isoindol-2-yl)methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CSc1[NH]c(c2ccnc(Nc3ccc(cc3)N3CCNCC3)c2)c(n1)c1cc(ccc1)NC(=O)c1cccc(O)c1CN1Cc2ccccc2C1=O |
| InChI | InChI | 1.06 | InChI=1S/C41H38N8O3S/c1-53-41-46-37(38(47-41)27-16-17-43-36(23-27)44-29-12-14-31(15-13-29)48-20-18-42-19-21-48)26-7-4-8-30(22-26)45-39(51)33-10-5-11-35(50)34(33)25-49-24-28-6-2-3-9-32(28)40(49)52/h2-17,22-23,42,50H,18-21,24-25H2,1H3,(H,43,44)(H,45,51)(H,46,47) |
| InChIKey | InChI | 1.06 | DBLFPZMZQSDENE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6CN7Cc8ccccc8C7=O)c5 |
| SMILES | CACTVS | 3.385 | CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6CN7Cc8ccccc8C7=O)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CSc1[nH]c(c(n1)c2cccc(c2)NC(=O)c3cccc(c3CN4Cc5ccccc5C4=O)O)c6ccnc(c6)Nc7ccc(cc7)N8CCNCC8 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSc1[nH]c(c(n1)c2cccc(c2)NC(=O)c3cccc(c3CN4Cc5ccccc5C4=O)O)c6ccnc(c6)Nc7ccc(cc7)N8CCNCC8 |
