| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3979496
Max Phase: Preclinical
Molecular Formula: C16H14BrN3O3
Molecular Weight: 376.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2cc(Cc3ccccc3Br)c(=O)[nH]c2n(C)c1=O
Standard InChI: InChI=1S/C16H14BrN3O3/c1-19-13-11(15(22)20(2)16(19)23)8-10(14(21)18-13)7-9-5-3-4-6-12(9)17/h3-6,8H,7H2,1-2H3,(H,18,21)
Standard InChI Key: TVATZXQYBGYNLS-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: 376.21 | Molecular Weight (Monoisotopic): 375.0219 | AlogP: 1.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.73 |
References
| 1. (2016) Pyridopyrimidine based derivatives as potential phosphodiesterase 3 (PDE3) inhibitors and a process for the preparation thereof, |
Source
Source(1):