MC-0094
| Name | |||
|---|---|---|---|
| Unique ID | MC-0094 | ||
| Original ID | cyclo-Pro-Thz-Leu-Oxz-Phe-Ala (Saunders et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZTZPZIIPLULALX-UDSSINMLSA-N | ||
| Isomeric SMILES | CC(C)C[C@@H]1NC(=O)c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 | ||
| SMILES (Ring) | C1=NCCNCC=NCCNCCNCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Papp | ||
| Value | 5.84±0.04 | ||
| Unit | |||
| Standardized Value | -5.84 | ||
| Molecule Descriptors | |||
| MW (Da) | 578.70 | NRotB | 4 |
| HBA | 8 | Kier Index (Φ) | 8.48 |
| HBD | 3 | AR | 0.67 |
| cLogP | 3.17 | Fsp3 | 0.45 |
| TPSA (Å2) | 146.53 | MRS | 18 |
| 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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