MC-4349
| Name | |||
|---|---|---|---|
| Unique ID | MC-4349 | ||
| Original ID | CHEMBL5082149 (Zheng et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LTYLQIADCJWBNS-HXRSGTAXSA-N | ||
| Isomeric SMILES | COc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCCCN)CN(C(=O)CCC3CCCCC3)CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CCc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1 | ||
| SMILES (Ring) | C1=CCNCCNCCNCCNCCNCCNCCNCCNCCCSCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 266 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -3.58 | ||
| Molecule Descriptors | |||
| MW (Da) | 1425.80 | NRotB | 22 |
| HBA | 14 | Kier Index (Φ) | 32.07 |
| HBD | 6 | AR | 0.56 |
| cLogP | 7.31 | Fsp3 | 0.42 |
| TPSA (Å2) | 302.28 | MRS | 32 |
| 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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