ID: ALA3930842
Chembl Id: CHEMBL3930842
PubChem CID: 78425908
Max Phase: Preclinical
Molecular Formula: C18H18BrNO3
Molecular Weight: 376.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc(Cc2cccc(Br)c2)c(=O)n2c1CCC2
Standard InChI: InChI=1S/C18H18BrNO3/c1-2-23-18(22)15-11-13(9-12-5-3-6-14(19)10-12)17(21)20-8-4-7-16(15)20/h3,5-6,10-11H,2,4,7-9H2,1H3
Standard InChI Key: YXFXJWSIDKPURA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 376.25 | Molecular Weight (Monoisotopic): 375.0470 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.64 |
| 1. (2016) Indolizinone based derivatives as potential phosphodiesterase 3 (PDE3) inhibitors and a process for the preparation thereof, |
Source(1):
