| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558761
Max Phase: Preclinical
Molecular Formula: C21H19N5O2S
Molecular Weight: 405.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C21H19N5O2S/c22-29(27,28)17-12-10-16(11-13-17)24-21-25-19-9-5-4-8-18(19)20(26-21)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,26)
Standard InChI Key: HNGBGJXSGVRPPS-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: 405.48 | Molecular Weight (Monoisotopic): 405.1259 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 4.55 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.59 |
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):