MC-4173
| Name | |||
|---|---|---|---|
| Unique ID | MC-4173 | ||
| Original ID | CHEMBL3933476 (Richter et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | IEUVVPGYBKEWGD-GDLZYMKVSA-N | ||
| Isomeric SMILES | CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O | ||
| SMILES (Ring) | C1=CCCCNCCC=CNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 67 | ||
| Unit | nm/s | ||
| Standardized Value | -5.17 | ||
| Molecule Descriptors | |||
| MW (Da) | 587.68 | NRotB | 4 |
| HBA | 7 | Kier Index (Φ) | 7.06 |
| HBD | 3 | AR | 0.43 |
| cLogP | 4.59 | Fsp3 | 0.26 |
| TPSA (Å2) | 134.49 | 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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