| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4551244
Max Phase: Preclinical
Molecular Formula: C21H25N5O
Molecular Weight: 363.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccccc23)cc1
Standard InChI: InChI=1S/C21H25N5O/c1-25-11-13-26(14-12-25)21-19-6-4-3-5-18(19)20(23-24-21)22-15-16-7-9-17(27-2)10-8-16/h3-10H,11-15H2,1-2H3,(H,22,23)
Standard InChI Key: DRGVMGPQIRJJKD-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: 363.47 | Molecular Weight (Monoisotopic): 363.2059 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.65 | CX LogP: 2.95 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.20 |
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):