MC-4694
| Name | |||
|---|---|---|---|
| Unique ID | MC-4694 | ||
| Original ID | 16 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | UOYLGNPTOWUEKV-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(=O)N[C@H]1Cc2ccc(cc2)OC2=C3n4cnc(c4)C[C@@H](C(=O)N(C)C)NC(=O)[C@H](CCC(=O)N[C@@H]4CS[C@]3(NC4=O)C(F)(F)C2(F)F)NC(=O)[C@H](C)NC(=O)CNC1=O | ||
| SMILES (Ring) | C1=CCCCNCCNCCNCCNCCC=CNC=COC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 3.78 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.42 | ||
| Molecule Descriptors | |||
| MW (Da) | 878.86 | NRotB | 2 |
| HBA | 12 | Kier Index (Φ) | 12.40 |
| HBD | 7 | AR | 0.48 |
| cLogP | -1.12 | Fsp3 | 0.65 |
| TPSA (Å2) | 248.84 | MRS | 25 |
| 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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