ID: ALA5273125
Chembl Id: CHEMBL5273125
Max Phase: Preclinical
Molecular Formula: C25H19BrN2O2
Molecular Weight: 459.34
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)nc(CCc1coc3ccc(Br)cc3c1=O)n2-c1ccccc1
Standard InChI: InChI=1S/C25H19BrN2O2/c1-16-7-10-22-21(13-16)27-24(28(22)19-5-3-2-4-6-19)12-8-17-15-30-23-11-9-18(26)14-20(23)25(17)29/h2-7,9-11,13-15H,8,12H2,1H3
Standard InChI Key: KQQITSXTVXFAJM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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: 459.34 | Molecular Weight (Monoisotopic): 458.0630 | AlogP: 5.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.72 | CX LogP: 6.40 | CX LogD: 6.39 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.05 |
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source(1):
