| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3769876
Max Phase: Preclinical
Molecular Formula: C28H22FN3O4
Molecular Weight: 483.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
Standard InChI: InChI=1S/C28H22FN3O4/c29-24-12-16(6-9-19(24)21-13-22(21)28(35)36)15-3-1-4-18(11-15)32-14-23(27(34)31-17-7-8-17)25(33)20-5-2-10-30-26(20)32/h1-6,9-12,14,17,21-22H,7-8,13H2,(H,31,34)(H,35,36)/t21-,22-/m0/s1
Standard InChI Key: PSYPBAHXIIVDCJ-VXKWHMMOSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 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: 483.50 | Molecular Weight (Monoisotopic): 483.1594 | AlogP: 4.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.29 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.86 | CX LogP: 4.13 | CX LogD: 1.12 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -1.12 |
References
| 1. Umar T, Hoda N. (2015) Selective inhibitors of phosphodiesterases: therapeutic promise for neurodegenerative disorders, 6 (12): [10.1039/C5MD00419E] |
Source
Source(1):