MC-4592
| Name | |||
|---|---|---|---|
| Unique ID | MC-4592 | ||
| Original ID | T1 (Nielsen et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DMWNMQDHKVVIKK-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C1CCSCc2ccc(cc2)CSCC2CN(C2)C(=O)[C@H]2CCCN(C2)C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)N1 | ||
| SMILES (Ring) | C1=CCCSCCCNCCNCCCNCCCSCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Peff | ||
| Value | 5.82 ± 0.05 | ||
| Unit | |||
| Standardized Value | -5.82 | ||
| Molecule Descriptors | |||
| MW (Da) | 635.28 | NRotB | 3 |
| HBA | 7 | Kier Index (Φ) | 10.56 |
| HBD | 2 | AR | 0.41 |
| cLogP | 3.29 | Fsp3 | 0.62 |
| TPSA (Å2) | 98.82 | MRS | 22 |
| 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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