MC-4945
| Name | |||
|---|---|---|---|
| Unique ID | MC-4945 | ||
| Original ID | M3c (Walz et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | SEXSTLNPIWAKOH-CJNRHSBSSA-N | ||
| Isomeric SMILES | CN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](/C=C\COc4ccccc4C2)C3)CC1 | ||
| SMILES (Ring) | C1=CCOCCCNCCNCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp | ||
| Value | 5 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.30 | ||
| Molecule Descriptors | |||
| MW (Da) | 480.65 | NRotB | 4 |
| HBA | 5 | Kier Index (Φ) | 7.73 |
| HBD | 1 | AR | 0.23 |
| cLogP | 2.66 | Fsp3 | 0.64 |
| TPSA (Å2) | 65.12 | MRS | 13 |
| 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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