MC-4917
| Name | |||
|---|---|---|---|
| Unique ID | MC-4917 | ||
| Original ID | 6b (Carzaniga et al, 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NYRZSCVKLKZRET-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C1COc2ccc(cc2)Nc2ccnc(n2)Nc2cnn(c2)CCCN1 | ||
| SMILES (Ring) | C1=CNC=NCNC=CNCCCNCCOC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA+Inh. | ||
| Value | 203 ± 7 | ||
| Unit | nm/s | ||
| Standardized Value | -4.69 | ||
| Molecule Descriptors | |||
| MW (Da) | 365.40 | NRotB | 0 |
| HBA | 8 | Kier Index (Φ) | 4.82 |
| HBD | 3 | AR | 0.16 |
| cLogP | 2.06 | Fsp3 | 0.22 |
| TPSA (Å2) | 105.99 | MRS | 19 |
| 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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