MC-3758
| Name | |||
|---|---|---|---|
| Unique ID | MC-3758 | ||
| Original ID | HU9-012 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DJFFHNDSVDIPPR-IITWSDOJSA-N | ||
| Isomeric SMILES | O=C(N[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3nc4c(nc3)cccc4)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C(C)C)C(=O)OC1)CS(=O)C2)c1nc2c(nc1)cccc2 | ||
| SMILES (Ring) | C1CNCCNCCSCCCNCCOC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.005 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -8.33 | ||
| Molecule Descriptors | |||
| MW (Da) | 1071.18 | NRotB | 6 |
| HBA | 17 | Kier Index (Φ) | 18.49 |
| HBD | 4 | AR | 0.53 |
| cLogP | -1.04 | Fsp3 | 0.48 |
| TPSA (Å2) | 318.87 | MRS | 17 |
| 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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