| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273419
Max Phase: Preclinical
Molecular Formula: C24H14ClFN2O2
Molecular Weight: 416.84
Associated Items:
Representations
Canonical SMILES: O=c1c(/C=C/c2nc3cc(Cl)ccc3n2-c2ccccc2)coc2ccc(F)cc12
Standard InChI: InChI=1S/C24H14ClFN2O2/c25-16-7-9-21-20(12-16)27-23(28(21)18-4-2-1-3-5-18)11-6-15-14-30-22-10-8-17(26)13-19(22)24(15)29/h1-14H/b11-6+
Standard InChI Key: LXYDDJNLJOZZOO-IZZDOVSWSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 416.84 | Molecular Weight (Monoisotopic): 416.0728 | AlogP: 6.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.28 | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.25 |
References
| 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] |
| 2. Amin HS, Parikh PK, Ghate MD.. (2021) Medicinal chemistry strategies for the development of phosphodiesterase 10A (PDE10A) inhibitors - An update of recent progress., 214 [PMID:33581555] [10.1016/j.ejmech.2021.113155] |
Source
Source(1):