MC-4698
| Name | |||
|---|---|---|---|
| Unique ID | MC-4698 | ||
| Original ID | 36 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CDJKMGDORYQZCP-UHFFFAOYSA-N | ||
| Isomeric SMILES | COc1ccc2cc1OC1=C3SC[C@H](NC(=O)[C@@H](NC(C)=O)Cc4c[nH]c5ccc(cc45)C/C=C/2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H]2CS[C@@]3(NC2=O)C(F)(F)C1(F)F | ||
| SMILES (Ring) | C1=CCCC=CCCCCNCCSC=COC=CC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 0.351 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.45 | ||
| Molecule Descriptors | |||
| MW (Da) | 903.93 | NRotB | 3 |
| HBA | 12 | Kier Index (Φ) | 12.29 |
| HBD | 8 | AR | 0.15 |
| cLogP | 1.20 | Fsp3 | 0.65 |
| TPSA (Å2) | 225.32 | MRS | 20 |
| 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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