| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279580
Max Phase: Preclinical
Molecular Formula: C21H25N5O3
Molecular Weight: 395.46
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(C2(O)CCOCC2)nc1
Standard InChI: InChI=1S/C21H25N5O3/c1-15-19(16-2-3-18(22-14-16)21(27)5-10-28-11-6-21)26-20(24-15)17(4-7-23-26)25-8-12-29-13-9-25/h2-4,7,14,27H,5-6,8-13H2,1H3
Standard InChI Key: WIDNBGDKAFYUFV-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 395.46 | Molecular Weight (Monoisotopic): 395.1957 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 3.76 | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -1.15 |
References
| 1. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C.. (2021) Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review., 226 [PMID:34607244] [10.1016/j.ejmech.2021.113867] |
Source
Source(1):