| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270086
Max Phase: Preclinical
Molecular Formula: C22H20ClFN4O2
Molecular Weight: 426.88
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2c(CO)cnc3c(N4CC(F)C4)cc(C#N)cc23)cc1Cl
Standard InChI: InChI=1S/C22H20ClFN4O2/c1-30-20-3-2-13(5-18(20)23)8-26-21-15(12-29)9-27-22-17(21)4-14(7-25)6-19(22)28-10-16(24)11-28/h2-6,9,16,29H,8,10-12H2,1H3,(H,26,27)
Standard InChI Key: UDIAENDKZVMSEJ-UHFFFAOYSA-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: 426.88 | Molecular Weight (Monoisotopic): 426.1259 | AlogP: 4.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.92 | CX LogP: 3.06 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.10 |
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):