| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204540
Max Phase: Preclinical
Molecular Formula: C21H25F3N2O3
Molecular Weight: 410.44
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c2c(c3ccc(C(F)(F)F)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C
Standard InChI: InChI=1S/C21H25F3N2O3/c1-5-26-18-14(6-7-15(25-18)21(22,23)24)17-16(19(26)28)13(10-12(2)3)11-20(4,29-17)8-9-27/h6-7,10,13,27H,5,8-9,11H2,1-4H3/t13-,20+/m1/s1
Standard InChI Key: ZYRMKEXZGMEFEN-XCLFUZPHSA-N
Associated Targets(Human)
Phosphodiesterase 4D 3546 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 410.44 | Molecular Weight (Monoisotopic): 410.1817 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: 0.47 |
References
| 1. Song Z, Huang YY, Hou KQ, Liu L, Zhou F, Huang Y, Wan G, Luo HB, Xiong XF.. (2022) Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis., 65 (5.0): [PMID:35188767] [10.1021/acs.jmedchem.1c02058] |
Source
Source(1):