| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269997
Max Phase: Preclinical
Molecular Formula: C22H29F2N3O4
Molecular Weight: 437.49
Associated Items:
Representations
Canonical SMILES: O[C@@H](CN1CCOCC1)Cn1ccc(-c2ccc(OC(F)F)c(OC3CCCC3)c2)n1
Standard InChI: InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-27(25-19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m0/s1
Standard InChI Key: FRVKKFLTBQINJK-KRWDZBQOSA-N
Associated Targets(Human)
Phosphodiesterase 4D 3546 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: 437.49 | Molecular Weight (Monoisotopic): 437.2126 | AlogP: 3.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 68.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.10 | CX LogP: 3.57 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.40 |
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):