MC-4549
| Name | |||
|---|---|---|---|
| Unique ID | MC-4549 | ||
| Original ID | CHEMBL5081872 (Zhang et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | KOELDDBGBPRSEI-ZDCRTTOTSA-N | ||
| Isomeric SMILES | Cc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1 | ||
| SMILES (Ring) | C1=CCOC=CCCCNCCNCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 2.9 | ||
| Unit | nm/s | ||
| Standardized Value | -6.54 | ||
| Molecule Descriptors | |||
| MW (Da) | 590.72 | NRotB | 6 |
| HBA | 5 | Kier Index (Φ) | 10.04 |
| HBD | 4 | AR | 0.38 |
| cLogP | 4.13 | Fsp3 | 0.25 |
| TPSA (Å2) | 122.55 | 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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