| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525521
Max Phase: Preclinical
Molecular Formula: C19H16N4S
Molecular Weight: 332.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C19H16N4S/c1-2-7-14(8-3-1)21-19-22-17-11-5-4-10-16(17)18(23-19)20-13-15-9-6-12-24-15/h1-12H,13H2,(H2,20,21,22,23)
Standard InChI Key: NHDSCZCEYUDEDJ-UHFFFAOYSA-N
Associated Targets(non-human)
Pde5a Phosphodiesterase 5A (129 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: 332.43 | Molecular Weight (Monoisotopic): 332.1096 | AlogP: 5.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 4.93 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -2.03 |
References
| 1. Pobsuk N, Paracha TU, Chaichamnong N, Salaloy N, Suphakun P, Hannongbua S, Choowongkomon K, Pekthong D, Chootip K, Ingkaninan K, Gleeson MP.. (2019) Design, synthesis and evaluation of N2,N4-diaminoquinazoline based inhibitors of phosphodiesterase type 5., 29 (2): [PMID:30509781] [10.1016/j.bmcl.2018.11.043] |
Source
Source(1):