| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3770428
Max Phase: Preclinical
Molecular Formula: C29H25N3O4
Molecular Weight: 479.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O
Standard InChI: InChI=1S/C29H25N3O4/c33-26-22-8-3-13-30-27(22)32(16-25(26)28(34)31-20-5-2-6-20)21-7-1-4-19(14-21)17-9-11-18(12-10-17)23-15-24(23)29(35)36/h1,3-4,7-14,16,20,23-24H,2,5-6,15H2,(H,31,34)(H,35,36)/t23-,24+/m0/s1
Standard InChI Key: GZOUIMXMENCWQZ-BJKOFHAPSA-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: 479.54 | Molecular Weight (Monoisotopic): 479.1845 | AlogP: 4.52 | #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: 4.54 | CX Basic pKa: 1.86 | CX LogP: 4.43 | CX LogD: 1.65 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: -0.89 |
References
| 1. Umar T, Hoda N. (2015) Selective inhibitors of phosphodiesterases: therapeutic promise for neurodegenerative disorders, 6 (12): [10.1039/C5MD00419E] |
Source
Source(1):