MC-4692
| Name | |||
|---|---|---|---|
| Unique ID | MC-4692 | ||
| Original ID | 14 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BJROBKGVUOJOPU-UHFFFAOYSA-N | ||
| Isomeric SMILES | CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](NC(C)=O)Cc2ccc(cc2)OC2=C3n4cnc(c4)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CS[C@@]3(NC1=O)C(F)(F)C2(F)F | ||
| SMILES (Ring) | C1=CCCCNCCNCCNCCNCCNCCNCCNCCC=CNC=COC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 0.744 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.13 | ||
| Molecule Descriptors | |||
| MW (Da) | 1269.32 | NRotB | 10 |
| HBA | 19 | Kier Index (Φ) | 22.41 |
| HBD | 14 | AR | 0.62 |
| cLogP | -4.00 | Fsp3 | 0.65 |
| TPSA (Å2) | 428.48 | MRS | 34 |
| 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; | |||
Back to Browse