MC-4547
| Name | |||
|---|---|---|---|
| Unique ID | MC-4547 | ||
| Original ID | CHEMBL217374 (Stachel et al., 2006) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ABGNOCQONIAVFH-RXBHZZDJSA-N | ||
| Isomeric SMILES | CC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C | ||
| SMILES (Ring) | C1=CCCNCC=CCCCCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 19 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.72 | ||
| Molecule Descriptors | |||
| MW (Da) | 556.77 | NRotB | 9 |
| HBA | 5 | Kier Index (Φ) | 10.95 |
| HBD | 3 | AR | 0.21 |
| cLogP | 3.44 | Fsp3 | 0.53 |
| TPSA (Å2) | 115.99 | 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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