| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3770638
Max Phase: Preclinical
Molecular Formula: C29H25N3O4
Molecular Weight: 479.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O
Standard InChI: InChI=1S/C29H25N3O4/c33-26-22-5-2-12-30-27(22)32(16-25(26)28(34)31-15-17-6-7-17)21-4-1-3-20(13-21)18-8-10-19(11-9-18)23-14-24(23)29(35)36/h1-5,8-13,16-17,23-24H,6-7,14-15H2,(H,31,34)(H,35,36)/t23-,24+/m0/s1
Standard InChI Key: JJOFHTMQOOJCKZ-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: 4.38 | #Rotatable Bonds: 7 |
| 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: 4.30 | CX LogD: 1.52 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -0.88 |
References
| 1. Umar T, Hoda N. (2015) Selective inhibitors of phosphodiesterases: therapeutic promise for neurodegenerative disorders, 6 (12): [10.1039/C5MD00419E] |
Source
Source(1):