| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781411
Max Phase: Preclinical
Molecular Formula: C21H19F3N4O3S
Molecular Weight: 464.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(-c2c(-c3ccccc3)nc(C(F)(F)F)nc2N2CCOCC2)c1
Standard InChI: InChI=1S/C21H19F3N4O3S/c22-21(23,24)20-26-18(14-5-2-1-3-6-14)17(19(27-20)28-9-11-31-12-10-28)15-7-4-8-16(13-15)32(25,29)30/h1-8,13H,9-12H2,(H2,25,29,30)
Standard InChI Key: ZLYJLUCSZKDSRN-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: 464.47 | Molecular Weight (Monoisotopic): 464.1130 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 1.85 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.47 |
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):