MC-4540
| Name | |||
|---|---|---|---|
| Unique ID | MC-4540 | ||
| Original ID | CHEMBL4291290 (Xu et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LUPYACIUYLGDJP-ATRICVITSA-N | ||
| Isomeric SMILES | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCCNC(=O)O[C@@H]1CC/C=C/CCC1)NC2=O | ||
| SMILES (Ring) | C1=NCC=NCCNCCOCCCNC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 3.23 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.49 | ||
| Molecule Descriptors | |||
| MW (Da) | 677.92 | NRotB | 9 |
| HBA | 11 | Kier Index (Φ) | 13.81 |
| HBD | 4 | AR | 0.38 |
| cLogP | 4.47 | Fsp3 | 0.61 |
| TPSA (Å2) | 148.08 | 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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