| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288859
Max Phase: Preclinical
Molecular Formula: C18H15N5O2
Molecular Weight: 333.35
Associated Items:
Representations
Canonical SMILES: CCc1nnc2c3ccccc3nc(Nc3cccc(C(=O)O)c3)n12
Standard InChI: InChI=1S/C18H15N5O2/c1-2-15-21-22-16-13-8-3-4-9-14(13)20-18(23(15)16)19-12-7-5-6-11(10-12)17(24)25/h3-10H,2H2,1H3,(H,19,20)(H,24,25)
Standard InChI Key: INDKHRIZOIEPIG-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 8A 260 Activities
Phosphodiesterase 4A 1943 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 333.35 | Molecular Weight (Monoisotopic): 333.1226 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: 1.89 | CX LogP: 2.58 | CX LogD: -0.03 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.50 |
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):