MC-3973
| Name | |||
|---|---|---|---|
| Unique ID | MC-3973 | ||
| Original ID | CHEMBL1171138 (Rosenquist et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LDCQPVCAPNJZDF-KFKLUORSSA-N | ||
| Isomeric SMILES | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)N4C3)nc(-c3ccccc3)nc2c1C | ||
| SMILES (Ring) | C1=CCCNCCNCNCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 26 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.58 | ||
| Molecule Descriptors | |||
| MW (Da) | 702.83 | NRotB | 7 |
| HBA | 9 | Kier Index (Φ) | 8.91 |
| HBD | 2 | AR | 0.64 |
| cLogP | 3.71 | Fsp3 | 0.47 |
| TPSA (Å2) | 160.13 | 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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