| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275820
Max Phase: Preclinical
Molecular Formula: C16H20FNO3
Molecular Weight: 293.34
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](c2ccc(OCF)c(OC3CCCC3)c2)CN1
Standard InChI: InChI=1S/C16H20FNO3/c17-10-20-14-6-5-11(12-8-16(19)18-9-12)7-15(14)21-13-3-1-2-4-13/h5-7,12-13H,1-4,8-10H2,(H,18,19)/t12-/m0/s1
Standard InChI Key: PTKJWJVATJSROG-LBPRGKRZSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 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: 293.34 | Molecular Weight (Monoisotopic): 293.1427 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: 0.53 |
References
| 1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH.. (2021) Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery., 64 (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115] |
Source
Source(1):