MC-4937
| Name | |||
|---|---|---|---|
| Unique ID | MC-4937 | ||
| Original ID | M1e (Walz et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | GRAAMBPXMZZCNV-XMMPIXPASA-N | ||
| Isomeric SMILES | CCC[C@H]1NC(=O)c2cccnc2OCCOCCN(Cc2cccnc2)CC2CCN(CC2)C1=O | ||
| SMILES (Ring) | C1CCNCCOCCOCCCNCCNC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 25 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.60 | ||
| Molecule Descriptors | |||
| MW (Da) | 495.62 | NRotB | 4 |
| HBA | 7 | Kier Index (Φ) | 9.63 |
| HBD | 1 | AR | 0.33 |
| cLogP | 2.52 | Fsp3 | 0.56 |
| TPSA (Å2) | 96.89 | 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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