ID: ALA5191875
Max Phase: Preclinical
Molecular Formula: C24H24FN5O5S
Molecular Weight: 513.55
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(F)c3)n2)cc1
Standard InChI: InChI=1S/C24H24FN5O5S/c1-14(31)27-17-5-7-18(8-6-17)36(32,33)30-21-13-35-22-20(12-34-23(21)22)29-24-26-10-9-19(28-24)15-3-2-4-16(25)11-15/h2-11,20-23,30H,12-13H2,1H3,(H,27,31)(H,26,28,29)/t20-,21-,22+,23+/m0/s1
Standard InChI Key: FWUNAYRNISPLQE-MYDTUXCISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 513.55 | Molecular Weight (Monoisotopic): 513.1482 | AlogP: 2.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 4.73 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.50 |
| 1. He X, Zhang H, Zhang Y, Ye Y, Wang S, Bai R, Xie T, Ye XY.. (2022) Drug discovery of histone lysine demethylases (KDMs) inhibitors (progress from 2018 to present)., 231 [PMID:35101649] [10.1016/j.ejmech.2022.114143] |
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