MC-4222
| Name | |||
|---|---|---|---|
| Unique ID | MC-4222 | ||
| Original ID | CHEMBL4163929 (Kaneda et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YJQOYCXXISGMIG-YSBGUSBGSA-N | ||
| Isomeric SMILES | CCC[C@H](C)[C@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C | ||
| SMILES (Ring) | C1=CCOCCNCCNCCNCCNCCNCCOCCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | >1 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 856.12 | NRotB | 9 |
| HBA | 10 | Kier Index (Φ) | 21.11 |
| HBD | 3 | AR | 0.58 |
| cLogP | 4.05 | Fsp3 | 0.67 |
| TPSA (Å2) | 191.96 | MRS | 26 |
| 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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