MC-4923
| Name | |||
|---|---|---|---|
| Unique ID | MC-4923 | ||
| Original ID | RMC-6291 (Cregg et al., 2025) | ||
| Common Name | Elironrasib | ||
| Structure Representations | |||
| InchiKey | HJNFYLSFWYRSHS-CMZSUCOPSA-N | ||
| Isomeric SMILES | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1 | ||
| SMILES (Ring) | C1=CNCCCCCNNCCOCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 5 | ||
| Unit | nm/s | ||
| Standardized Value | -6.30 | ||
| Molecule Descriptors | |||
| MW (Da) | 1012.28 | NRotB | 10 |
| HBA | 13 | Kier Index (Φ) | 16.98 |
| HBD | 2 | AR | 0.08 |
| cLogP | 5.29 | Fsp3 | 0.64 |
| TPSA (Å2) | 171.12 | 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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