MC-0100
| Name | |||
|---|---|---|---|
| Unique ID | MC-0100 | ||
| Original ID | cyclo-Val-Thz-Leu-Oxz-Phe-Odz (Saunders et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DSSQCNPCWNLIJY-CZTDWVRDSA-N | ||
| Isomeric SMILES | CCC1N[C@@H](C(C)C)c2nc(cs2)C(=O)N[C@@H](CC(C)C)c2nc(co2)C(=O)N[C@@H](Cc2ccccc2)c2nnc1o2 | ||
| SMILES (Ring) | C1=NCCNCC=NCCNCCOCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Papp | ||
| Value | 6.25±0.02 | ||
| Unit | |||
| Standardized Value | -6.25 | ||
| Molecule Descriptors | |||
| MW (Da) | 591.74 | NRotB | 6 |
| HBA | 10 | Kier Index (Φ) | 9.12 |
| HBD | 3 | AR | 0.33 |
| cLogP | 5.50 | Fsp3 | 0.47 |
| TPSA (Å2) | 176.31 | 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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