MC-4622
| Name | |||
|---|---|---|---|
| Unique ID | MC-4622 | ||
| Original ID | 56 (Hekking et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YJAYWUNPQDWTHM-UHFFFAOYSA-N | ||
| Isomeric SMILES | CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC2 | ||
| SMILES (Ring) | C1=CCNCC=COCCNCCCCCCNCCNCCNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | <1 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 944.53 | NRotB | 8 |
| HBA | 9 | Kier Index (Φ) | 16.60 |
| HBD | 6 | AR | 0.44 |
| cLogP | 6.92 | Fsp3 | 0.48 |
| TPSA (Å2) | 193.42 | MRS | 27 |
| 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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