| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580388
Max Phase: Preclinical
Molecular Formula: C21H17N3
Molecular Weight: 311.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(CNc2nnc(-c3ccccc3)c3ccccc23)cc1
Standard InChI: InChI=1S/C21H17N3/c1-3-9-16(10-4-1)15-22-21-19-14-8-7-13-18(19)20(23-24-21)17-11-5-2-6-12-17/h1-14H,15H2,(H,22,24)
Standard InChI Key: HPNGRBUUWBFTKM-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: 311.39 | Molecular Weight (Monoisotopic): 311.1422 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.27 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.02 |
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):