| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4567109
Max Phase: Preclinical
Molecular Formula: C26H22N6OS
Molecular Weight: 466.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C26H22N6OS/c33-26(29-18-7-2-1-3-8-18)30-20-14-12-19(13-15-20)28-25-31-23-11-5-4-10-22(23)24(32-25)27-17-21-9-6-16-34-21/h1-16H,17H2,(H2,29,30,33)(H2,27,28,31,32)
Standard InChI Key: MDAVTGMGEWNHHA-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: 466.57 | Molecular Weight (Monoisotopic): 466.1576 | AlogP: 6.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 4.90 | CX LogP: 6.39 | CX LogD: 6.39 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: -1.81 |
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):