| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276601
Max Phase: Preclinical
Molecular Formula: C22H27N5O5S
Molecular Weight: 473.56
Associated Items:
Representations
Canonical SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(=O)CC4)ccc3OCC)nc12
Standard InChI: InChI=1S/C22H27N5O5S/c1-4-6-17-19-20(26(3)25-17)22(29)24-21(23-19)16-13-15(7-8-18(16)32-5-2)33(30,31)27-11-9-14(28)10-12-27/h7-8,13H,4-6,9-12H2,1-3H3,(H,23,24,29)
Standard InChI Key: CYXAZOSWFSIDOA-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 473.56 | Molecular Weight (Monoisotopic): 473.1733 | AlogP: 2.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.25 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.62 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.33 |
References
| 1. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE.. (2021) The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure., 212 [PMID:33412421] [10.1016/j.ejmech.2020.113123] |
Source
Source(1):