| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793329
Max Phase: Preclinical
Molecular Formula: C26H26ClN7O3
Molecular Weight: 519.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)c3n2)cc1OC
Standard InChI: InChI=1S/C26H26ClN7O3/c1-36-21-10-3-16(15-22(21)37-2)19-8-9-20-23(30-19)24(32-25(28)31-20)33-11-13-34(14-12-33)26(35)29-18-6-4-17(27)5-7-18/h3-10,15H,11-14H2,1-2H3,(H,29,35)(H2,28,31,32)
Standard InChI Key: LCJPYDPFBGENCI-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: 519.99 | Molecular Weight (Monoisotopic): 519.1786 | AlogP: 4.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 4.05 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -1.38 |
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):