MC-4233
| Name | |||
|---|---|---|---|
| Unique ID | MC-4233 | ||
| Original ID | CHEMBL4227650 (DeGoey et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | SIFYZFMJVHIGMJ-MPWCDZDGSA-N | ||
| Isomeric SMILES | Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccc(F)cc45)CN3C2=O)no1 | ||
| SMILES (Ring) | C1=CCCNCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.19 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.72 | ||
| Molecule Descriptors | |||
| MW (Da) | 786.88 | NRotB | 7 |
| HBA | 10 | Kier Index (Φ) | 9.58 |
| HBD | 3 | AR | 0.40 |
| cLogP | 4.36 | Fsp3 | 0.45 |
| TPSA (Å2) | 189.90 | MRS | 15 |
| 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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