MC-4381
| Name | |||
|---|---|---|---|
| Unique ID | MC-4381 | ||
| Original ID | CHEMBL5181396 (Wang et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | PQNIGFMNUHDZKX-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2 | ||
| SMILES (Ring) | C1=CC=NNCCC=CC=CCC=CNCCCCNCC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.53 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.28 | ||
| Molecule Descriptors | |||
| MW (Da) | 558.56 | NRotB | 0 |
| HBA | 7 | Kier Index (Φ) | 6.86 |
| HBD | 1 | AR | 0.13 |
| cLogP | 5.11 | Fsp3 | 0.23 |
| TPSA (Å2) | 94.70 | MRS | 23 |
| 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; | |||
Back to MacroDB