MC-4152
| Name | |||
|---|---|---|---|
| Unique ID | MC-4152 | ||
| Original ID | CHEMBL3889510 (Richter et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | TXERQVYATJRIAN-SSEXGKCCSA-N | ||
| Isomeric SMILES | COc1ccc2cc1CCC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 | ||
| SMILES (Ring) | C1=CCCCNCC=CCNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 540 | ||
| Unit | nm/s | ||
| Standardized Value | -4.27 | ||
| Molecule Descriptors | |||
| MW (Da) | 617.70 | NRotB | 5 |
| HBA | 8 | Kier Index (Φ) | 7.62 |
| HBD | 3 | AR | 0.43 |
| cLogP | 4.60 | Fsp3 | 0.28 |
| TPSA (Å2) | 143.72 | 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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