| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586506
Max Phase: Preclinical
Molecular Formula: C21H17F3N4O
Molecular Weight: 398.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nn(-c3cccnc3)c3ccc(C(F)(F)F)cc23)cc1
Standard InChI: InChI=1S/C21H17F3N4O/c1-29-17-7-4-14(5-8-17)12-26-20-18-11-15(21(22,23)24)6-9-19(18)28(27-20)16-3-2-10-25-13-16/h2-11,13H,12H2,1H3,(H,26,27)
Standard InChI Key: DZGCWNQRWOUSDZ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
Associated Targets(non-human)
Phosphodiesterase 5A 420 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 398.39 | Molecular Weight (Monoisotopic): 398.1354 | AlogP: 5.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.97 | 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: 4.88 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.43 |
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):