MC-4749
| Name | |||
|---|---|---|---|
| Unique ID | MC-4749 | ||
| Original ID | GB1 (Lueschet al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OPGOHWRVFNUNKK-GBIYJBALSA-N | ||
| Isomeric SMILES | C=C1NC(=O)[C@H](C)N(O)C(=O)[C@H]([C@@H](O)C(N)=O)N(C)C(=O)[C@H](C)OC(=O)[C@@H]2C[C@H](C)CN2C1=O | ||
| SMILES (Ring) | C1CNCCNCCOCCNCCN1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 0.9 | ||
| Unit | |||
| Standardized Value | 0.90 | ||
| Molecule Descriptors | |||
| MW (Da) | 483.48 | NRotB | 2 |
| HBA | 9 | Kier Index (Φ) | 8.00 |
| HBD | 4 | AR | 0.80 |
| cLogP | -2.92 | Fsp3 | 0.60 |
| TPSA (Å2) | 199.88 | MRS | 15 |
| 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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