| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544782
Max Phase: Preclinical
Molecular Formula: C23H23N5O4S
Molecular Weight: 465.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(Nc3cccc(S(N)(=O)=O)c3)nc(NCc3ccccc3)c2cc1OC
Standard InChI: InChI=1S/C23H23N5O4S/c1-31-20-12-18-19(13-21(20)32-2)27-23(26-16-9-6-10-17(11-16)33(24,29)30)28-22(18)25-14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H2,24,29,30)(H2,25,26,27,28)
Standard InChI Key: SKQQFYBRQDSBKR-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: 465.54 | Molecular Weight (Monoisotopic): 465.1471 | AlogP: 3.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 5.39 | CX LogP: 3.63 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -1.41 |
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):