MC-4710
| Name | |||
|---|---|---|---|
| Unique ID | MC-4710 | ||
| Original ID | S4 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BRPIWDCKYMLFHL-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(=O)NC1CSC2=C(SCC(C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(F)(F)C(F)(F)C2(F)F | ||
| SMILES (Ring) | C1=CSCCNCCNCCNCCCS1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 0.126 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.90 | ||
| Molecule Descriptors | |||
| MW (Da) | 710.68 | NRotB | 5 |
| HBA | 9 | Kier Index (Φ) | 10.46 |
| HBD | 7 | AR | 0.56 |
| cLogP | 0.29 | Fsp3 | 0.68 |
| TPSA (Å2) | 191.75 | 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; | |||
Back to Browse