MC-4555
| Name | |||
|---|---|---|---|
| Unique ID | MC-4555 | ||
| Original ID | CHEMBL385374 (Stachel et al., 2006) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | JRTACURQOKVHSE-CDZUIXILSA-N | ||
| Isomeric SMILES | CCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C | ||
| SMILES (Ring) | C1=CCCNCC=CCCCCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 13 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.89 | ||
| Molecule Descriptors | |||
| MW (Da) | 612.88 | NRotB | 13 |
| HBA | 5 | Kier Index (Φ) | 13.52 |
| HBD | 3 | AR | 0.21 |
| cLogP | 5.00 | Fsp3 | 0.59 |
| TPSA (Å2) | 115.99 | MRS | 14 |
| 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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