| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549948
Max Phase: Preclinical
Molecular Formula: C22H18ClN3
Molecular Weight: 359.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1cccc(CCNc2nnc(-c3ccccc3)c3ccccc23)c1
Standard InChI: InChI=1S/C22H18ClN3/c23-18-10-6-7-16(15-18)13-14-24-22-20-12-5-4-11-19(20)21(25-26-22)17-8-2-1-3-9-17/h1-12,15H,13-14H2,(H,24,26)
Standard InChI Key: YOIHTNQGDZOZKL-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: 359.86 | Molecular Weight (Monoisotopic): 359.1189 | AlogP: 5.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.32 | CX LogP: 5.48 | CX LogD: 5.48 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.24 |
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):