MC-4922
| Name | |||
|---|---|---|---|
| Unique ID | MC-4922 | ||
| Original ID | 19 (Cregg et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XLFYZONDLMHLMU-YDDDOAIDSA-N | ||
| Isomeric SMILES | C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(cc(C(F)F)c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1 | ||
| SMILES (Ring) | C1=CCCCCCOCCNNCCCC=CC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 5.8 | ||
| Unit | nm/s | ||
| Standardized Value | -6.24 | ||
| Molecule Descriptors | |||
| MW (Da) | 938.13 | NRotB | 11 |
| HBA | 10 | Kier Index (Φ) | 15.19 |
| HBD | 2 | AR | 0.08 |
| cLogP | 7.20 | Fsp3 | 0.50 |
| TPSA (Å2) | 155.41 | 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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