| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4434898
Max Phase: Preclinical
Molecular Formula: C20H17N5OS
Molecular Weight: 375.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C20H17N5OS/c21-18(26)13-7-9-14(10-8-13)23-20-24-17-6-2-1-5-16(17)19(25-20)22-12-15-4-3-11-27-15/h1-11H,12H2,(H2,21,26)(H2,22,23,24,25)
Standard InChI Key: IBTVDMNUVDDSBC-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: 375.46 | Molecular Weight (Monoisotopic): 375.1154 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 4.70 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -2.05 |
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):