MC-4033
| Name | |||
|---|---|---|---|
| Unique ID | MC-4033 | ||
| Original ID | CHEMBL3286830 (Johnson et al., 2014) | ||
| Common Name | Lorlatinib | ||
| Structure Representations | |||
| InchiKey | IIXWYSCJSQVBQM-LLVKDONJSA-N | ||
| Isomeric SMILES | C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 | ||
| SMILES (Ring) | C1=CCOCCCCNCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 1.5 | ||
| Unit | |||
| Standardized Value | 1.50 | ||
| Molecule Descriptors | |||
| MW (Da) | 406.42 | NRotB | 0 |
| HBA | 7 | Kier Index (Φ) | 4.62 |
| HBD | 1 | AR | 0.25 |
| cLogP | 2.80 | Fsp3 | 0.24 |
| TPSA (Å2) | 110.06 | MRS | 12 |
| 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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