| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572825
Max Phase: Preclinical
Molecular Formula: C20H22ClN3O
Molecular Weight: 355.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nn(C3CCCC3)c3ccc(Cl)cc23)cc1
Standard InChI: InChI=1S/C20H22ClN3O/c1-25-17-9-6-14(7-10-17)13-22-20-18-12-15(21)8-11-19(18)24(23-20)16-4-2-3-5-16/h6-12,16H,2-5,13H2,1H3,(H,22,23)
Standard InChI Key: INHXGYUTVWUXPI-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphodiesterase 5A 420 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 355.87 | Molecular Weight (Monoisotopic): 355.1451 | AlogP: 5.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.64 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.21 |
References
| 1. Bollenbach M, Lugnier C, Kremer M, Salvat E, Megat S, Bihel F, Bourguignon JJ, Barrot M, Schmitt M.. (2019) Design and synthesis of 3-aminophthalazine derivatives and structural analogues as PDE5 inhibitors: anti-allodynic effect against neuropathic pain in a mouse model., 177 [PMID:31158744] [10.1016/j.ejmech.2019.05.026] |
Source
Source(1):