MC-0131
| Name | |||
|---|---|---|---|
| Unique ID | MC-0131 | ||
| Original ID | Didemnin A (Ahlbach et al., 2015) | ||
| Common Name | Didemnin A | ||
| Structure Representations | |||
| InchiKey | XQZOGOCTPKFYKC-VSZULPIASA-N | ||
| Isomeric SMILES | CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O | ||
| SMILES (Ring) | C1CCOCCCCNCCNCCNCCOCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.89 | ||
| Unit | |||
| Standardized Value | -5.89 | ||
| Molecule Descriptors | |||
| MW (Da) | 943.19 | NRotB | 13 |
| HBA | 13 | Kier Index (Φ) | 21.71 |
| HBD | 5 | AR | 0.52 |
| cLogP | 2.71 | Fsp3 | 0.71 |
| TPSA (Å2) | 239.08 | MRS | 23 |
| Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10-6 cm/s), original data with sign '<' or '>' were removed during data standardization | |||
| Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp3: fraction of sp3 carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio; | |||
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