MC-4541
| Name | |||
|---|---|---|---|
| Unique ID | MC-4541 | ||
| Original ID | CHEMBL2063090 (Wuelfing et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OBMNJSNZOWALQB-NCQNOWPTSA-N | ||
| Isomeric SMILES | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | ||
| SMILES (Ring) | C1CCCCOCCNCCNCOCCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 19 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.72 | ||
| Molecule Descriptors | |||
| MW (Da) | 766.92 | NRotB | 7 |
| HBA | 11 | Kier Index (Φ) | 10.02 |
| HBD | 3 | AR | 0.33 |
| cLogP | 3.30 | Fsp3 | 0.63 |
| TPSA (Å2) | 195.22 | MRS | 18 |
| 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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