| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750033
Max Phase: Preclinical
Molecular Formula: C25H24N4O4
Molecular Weight: 444.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=CNC(=O)N(Cc3nc4cccc(C#N)c4o3)C2)cc1OC1CCCC1
Standard InChI: InChI=1S/C25H24N4O4/c1-31-21-10-9-16(11-22(21)32-19-6-2-3-7-19)18-13-27-25(30)29(14-18)15-23-28-20-8-4-5-17(12-26)24(20)33-23/h4-5,8-11,13,19H,2-3,6-7,14-15H2,1H3,(H,27,30)
Standard InChI Key: KTHGYZDOEYNTKY-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 444.49 | Molecular Weight (Monoisotopic): 444.1798 | AlogP: 4.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -0.42 |
References
| 1. Peng T,Qi B,He J,Ke H,Shi J. (2020) Advances in the Development of Phosphodiesterase-4 Inhibitors., 63 (19): [PMID:32255344] [10.1021/acs.jmedchem.9b02170] |
Source
Source(1):