MC-4663
| Name | |||
|---|---|---|---|
| Unique ID | MC-4663 | ||
| Original ID | 3 (Ma et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CXWUSAWZABSDFH-UHFFFAOYSA-N | ||
| Isomeric SMILES | C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1 | ||
| SMILES (Ring) | C1=NCCCOCCCCCCN1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp | ||
| Value | 17 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.77 | ||
| Molecule Descriptors | |||
| MW (Da) | 600.67 | NRotB | 2 |
| HBA | 6 | Kier Index (Φ) | 7.87 |
| HBD | 0 | AR | 0.23 |
| cLogP | 5.82 | Fsp3 | 0.68 |
| TPSA (Å2) | 90.17 | 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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