MC-4483
| Name | |||
|---|---|---|---|
| Unique ID | MC-4483 | ||
| Original ID | CHEMBL3086263 (Joshi et al., 2013) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BWYPGXCADMHJEF-MFVTUPNBSA-N | ||
| Isomeric SMILES | COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C | ||
| SMILES (Ring) | C1=CCC=CCNCCNCCCC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp | ||
| Value | 9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.05 | ||
| Molecule Descriptors | |||
| MW (Da) | 728.73 | NRotB | 10 |
| HBA | 7 | Kier Index (Φ) | 14.19 |
| HBD | 5 | AR | 0.40 |
| cLogP | 4.18 | Fsp3 | 0.50 |
| TPSA (Å2) | 149.10 | MRS | 15 |
| 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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