MC-0002
| Name | |||
|---|---|---|---|
| Unique ID | MC-0002 | ||
| Original ID | Positive control 2 (Yang et al., 2023) | ||
| Common Name | Trk-IN-7 | ||
| Structure Representations | |||
| InchiKey | MPTHHGRJSLVPSX-JLLWLGSASA-N | ||
| Isomeric SMILES | C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@H]2C[C@H](C2)Oc2ncc(F)cc21 | ||
| SMILES (Ring) | C1=CN=CNCCCOCCCNC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 3.31 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.48 | ||
| Molecule Descriptors | |||
| MW (Da) | 368.37 | NRotB | 0 |
| HBA | 7 | Kier Index (Φ) | 3.49 |
| HBD | 2 | AR | 0.22 |
| cLogP | 2.09 | Fsp3 | 0.33 |
| TPSA (Å2) | 93.44 | MRS | 14 |
| 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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