MC-3852
| Name | |||
|---|---|---|---|
| Unique ID | MC-3852 | ||
| Original ID | K-051 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | KWHHASUVNSLKAJ-DFVGMHBGSA-N | ||
| Isomeric SMILES | CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)N2CCN(c3ccccc3)CC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O | ||
| SMILES (Ring) | C1CNCCNCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.05 | ||
| Molecule Descriptors | |||
| MW (Da) | 953.27 | NRotB | 12 |
| HBA | 10 | Kier Index (Φ) | 16.73 |
| HBD | 5 | AR | 0.75 |
| cLogP | 4.65 | Fsp3 | 0.57 |
| TPSA (Å2) | 197.54 | MRS | 12 |
| 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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