| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114202
Max Phase: Preclinical
Molecular Formula: C13H7F5N4O
Molecular Weight: 330.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc2cc(-c3ccncc3)c(C(F)(F)C(F)(F)F)[nH]c-2n1
Standard InChI: InChI=1S/C13H7F5N4O/c14-12(15,13(16,17)18)9-7(6-1-3-19-4-2-6)5-8-10(21-9)22-11(23)20-8/h1-5H,(H2,20,21,22,23)
Standard InChI Key: PESFXPODUIUSOI-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 3 1749 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 330.22 | Molecular Weight (Monoisotopic): 330.0540 | AlogP: 3.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 4.55 | CX LogP: 3.21 | CX LogD: 3.20 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -0.64 |
References
| 1. Singh B, Bacon ER, Robinson S, Fritz RK, Lesher GY, Kumar V, Dority JA, Reuman M, Kuo GH, Eissenstat MA.. (1994) Novel cAMP PDE III inhibitors: imidazo[4,5-b]pyridin-2(3H)-ones and thiazolo[4,5-b]pyridin-2(3H)-ones and their analogs., 37 (2): [PMID:8295212] [10.1021/jm00028a007] |
Source
Source(1):