| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752721
Max Phase: Preclinical
Molecular Formula: C26H33N3O5S
Molecular Weight: 499.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4ccccc4C)CC3)C(=O)C(C)(C)C2)cc1OC
Standard InChI: InChI=1S/C26H33N3O5S/c1-18-8-6-7-9-24(18)35(31,32)28-14-12-20(13-15-28)29-25(30)26(2,3)17-21(27-29)19-10-11-22(33-4)23(16-19)34-5/h6-11,16,20H,12-15,17H2,1-5H3
Standard InChI Key: NXKMKQNQJSICGX-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: 499.63 | Molecular Weight (Monoisotopic): 499.2141 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.99 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -1.02 |
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):