| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462235
Max Phase: Preclinical
Molecular Formula: C22H23F3N4O
Molecular Weight: 416.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C(F)(F)F)cc23)cc1
Standard InChI: InChI=1S/C22H23F3N4O/c1-30-17-8-5-15(6-9-17)14-26-20-19-13-16(22(23,24)25)7-10-18(19)21(28-27-20)29-11-3-2-4-12-29/h5-10,13H,2-4,11-12,14H2,1H3,(H,26,27)
Standard InChI Key: QQIXLNQFLKSJTN-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: 416.45 | Molecular Weight (Monoisotopic): 416.1824 | AlogP: 5.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.93 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
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):