MC-4911
| Name | |||
|---|---|---|---|
| Unique ID | MC-4911 | ||
| Original ID | GB-GB (Stokes et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | GLDAYOCEHUACKQ-HPTUOECQSA-N | ||
| Isomeric SMILES | O=C1CNc2nc(NCc3ccccc3)nc(n2)N/N=C\CCNC(=O)CNc2nc(NCc3ccccc3)nc(n2)N/N=C\CCN1 | ||
| SMILES (Ring) | C1=NCNN=CCCNCCNC=NCNN=CCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | 0.3 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.52 | ||
| Molecule Descriptors | |||
| MW (Da) | 652.73 | NRotB | 6 |
| HBA | 16 | Kier Index (Φ) | 12.26 |
| HBD | 8 | AR | 0.25 |
| cLogP | 1.63 | Fsp3 | 0.27 |
| TPSA (Å2) | 232.44 | MRS | 24 |
| 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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