PRD_002551
Summary
| Name: | Alisporivir |
| Formula: | C63 H113 N11 O12 |
| Fomular weight: | 1216.638 |
| Component type: | peptide-like |
| Polymer sequences: | DAL, MLE, MLE, MVA, BMT, ABA, 33X, 66E, VAL, MLE, ALA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | Alisporivir inhibits cyclophilin A, potentially useful treatment of Hepatitis C, and not immunosuppressive. |
| Description: | Analogue of cyclosporine A. It is a cyclic undecapeptide. Cyclization is achieved by linking the N- and the C- termini. |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S},9~{S},12~{R},15~{S},18~{S},21~{S},24~{S},27~{R},30~{S},33~{S})-25,30-diethyl-1,4,7,10,12,15,19,27,28-nonamethyl-33-[(~{E},1~{R},2~{R})-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(CC)C(=O)[CH](C)N(C)C1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C |
