MC-4181
| Name | |||
|---|---|---|---|
| Unique ID | MC-4181 | ||
| Original ID | CHEMBL3978562 (Zhang et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | RCTSRSYRSFZKIR-AFJIDDCJSA-N | ||
| Isomeric SMILES | CCOP(=O)(O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2 | ||
| SMILES (Ring) | C1=CCCNCC=CCNCOCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 3 | ||
| Unit | nm/s | ||
| Standardized Value | -6.52 | ||
| Molecule Descriptors | |||
| MW (Da) | 617.64 | NRotB | 5 |
| HBA | 8 | Kier Index (Φ) | 8.92 |
| HBD | 4 | AR | 0.38 |
| cLogP | 5.45 | Fsp3 | 0.28 |
| TPSA (Å2) | 165.92 | MRS | 16 |
| 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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