ID: ALA5193187
Max Phase: Preclinical
Molecular Formula: C24H25N5O5S
Molecular Weight: 495.56
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccccc3)n2)cc1
Standard InChI: InChI=1S/C24H25N5O5S/c1-15(30)26-17-7-9-18(10-8-17)35(31,32)29-21-14-34-22-20(13-33-23(21)22)28-24-25-12-11-19(27-24)16-5-3-2-4-6-16/h2-12,20-23,29H,13-14H2,1H3,(H,26,30)(H,25,27,28)/t20-,21-,22+,23+/m0/s1
Standard InChI Key: XHHBBJMYKSTGHD-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: 495.56 | Molecular Weight (Monoisotopic): 495.1576 | AlogP: 2.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 4.84 | CX LogP: 1.91 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.28 |
| 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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