| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269289
Max Phase: Preclinical
Molecular Formula: C23H23ClFN3O2
Molecular Weight: 427.91
Associated Items:
Representations
Canonical SMILES: CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(COCC[18F])cnc12
Standard InChI: InChI=1S/C23H23ClFN3O2/c1-3-17-8-16(11-26)9-19-22(17)28-13-18(14-30-7-6-25)23(19)27-12-15-4-5-21(29-2)20(24)10-15/h4-5,8-10,13H,3,6-7,12,14H2,1-2H3,(H,27,28)/i25-1
Standard InChI Key: DCVUFHLTJMRFBO-FNNGWQQSSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 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: 427.91 | Molecular Weight (Monoisotopic): 427.1463 | AlogP: 5.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.49 | CX LogP: 4.67 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.26 |
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):