MC-4709
| Name | |||
|---|---|---|---|
| Unique ID | MC-4709 | ||
| Original ID | S3 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MZIHLXTWFMWWSE-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(=O)NC1CSC2=C(Oc3ccccc3)C(F)(F)C(F)(F)[C@]23SC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N3C | ||
| SMILES (Ring) | C1CNCCNCCNCCNCCSC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 1.35 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.87 | ||
| Molecule Descriptors | |||
| MW (Da) | 753.80 | NRotB | 6 |
| HBA | 9 | Kier Index (Φ) | 10.98 |
| HBD | 5 | AR | 0.75 |
| cLogP | 1.79 | Fsp3 | 0.42 |
| TPSA (Å2) | 216.77 | MRS | 16 |
| 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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