| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469064
Max Phase: Preclinical
Molecular Formula: C23H23N5O2S
Molecular Weight: 433.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C23H23N5O2S/c1-28(2)31(29,30)19-14-12-18(13-15-19)25-23-26-21-11-7-6-10-20(21)22(27-23)24-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H2,24,25,26,27)
Standard InChI Key: HBSPIMHFSUQIKD-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: 433.54 | Molecular Weight (Monoisotopic): 433.1572 | AlogP: 4.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 4.54 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.74 |
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):