MC-4913
| Name | |||
|---|---|---|---|
| Unique ID | MC-4913 | ||
| Original ID | GA-GA (Stokes et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MTUZQATYAPLRGF-DCACQNQGSA-N | ||
| Isomeric SMILES | NCC1CCN(c2nc3nc(n2)N/N=C/CCNC(=O)CNc2nc(nc(N4CCC(CN)CC4)n2)N/N=C/CCNC(=O)CN3)CC1 | ||
| SMILES (Ring) | C1=NCNN=CCCNCCNC=NCNN=CCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | 2.3 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.64 | ||
| Molecule Descriptors | |||
| MW (Da) | 666.80 | NRotB | 4 |
| HBA | 18 | Kier Index (Φ) | 12.74 |
| HBD | 8 | AR | 0.25 |
| cLogP | -1.25 | Fsp3 | 0.64 |
| TPSA (Å2) | 266.90 | 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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