MC-4396
| Name | |||
|---|---|---|---|
| Unique ID | MC-4396 | ||
| Original ID | CHEMBL5197086 (Zhang et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DPUNWDMMVCXQFI-IMKBVMFZSA-N | ||
| Isomeric SMILES | CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCc2ccc(C)cc2)NC(=O)[C@H](CCc2ccccc2)NC1=O | ||
| SMILES (Ring) | C1=CCOC=CCCCNCCNCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | ER | ||
| Value | 1 | ||
| Unit | |||
| Standardized Value | 1.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 632.76 | NRotB | 7 |
| HBA | 5 | Kier Index (Φ) | 11.01 |
| HBD | 4 | AR | 0.38 |
| cLogP | 4.31 | Fsp3 | 0.26 |
| TPSA (Å2) | 125.63 | 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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