| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555616
Max Phase: Preclinical
Molecular Formula: C19H19ClN4
Molecular Weight: 338.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1cccc(Nc2nnc(N3CCCCC3)c3ccccc23)c1
Standard InChI: InChI=1S/C19H19ClN4/c20-14-7-6-8-15(13-14)21-18-16-9-2-3-10-17(16)19(23-22-18)24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12H2,(H,21,22)
Standard InChI Key: NAOGWRITYAAJAG-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: 338.84 | Molecular Weight (Monoisotopic): 338.1298 | AlogP: 5.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.05 | 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: 4.73 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.59 |
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):