MC-0141
| Name | |||
|---|---|---|---|
| Unique ID | MC-0141 | ||
| Original ID | Patellamide C (Ahlbach et al., 2015) | ||
| Common Name | Patellamide C | ||
| Structure Representations | |||
| InchiKey | CFXBLGFMQUFLKS-FUEDQDKVSA-N | ||
| Isomeric SMILES | CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C | ||
| SMILES (Ring) | C1=NCCNCC=NCCNCC=NCCNCC=NCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -4.72 | ||
| Unit | |||
| Standardized Value | -4.72 | ||
| Molecule Descriptors | |||
| MW (Da) | 762.96 | NRotB | 5 |
| HBA | 12 | Kier Index (Φ) | 11.57 |
| HBD | 4 | AR | 0.50 |
| cLogP | 4.16 | Fsp3 | 0.51 |
| TPSA (Å2) | 185.36 | MRS | 24 |
| 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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