| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4102250
Max Phase: Preclinical
Molecular Formula: C21H19Cl2N3O2
Molecular Weight: 416.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1Cc2nc3ccc(Cl)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O
Standard InChI: InChI=1S/C21H19Cl2N3O2/c1-3-26-11-17-19(21(26)27)20(14-9-13(22)5-6-16(14)25-17)24-10-12-4-7-18(28-2)15(23)8-12/h4-9H,3,10-11H2,1-2H3,(H,24,25)
Standard InChI Key: PSLIYZXVRBZMDB-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Phosphodiesterase 6C 123 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 416.31 | Molecular Weight (Monoisotopic): 415.0854 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 4.99 | CX LogP: 4.52 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.06 |
References
| 1. Fiorito J, Vendome J, Saeed F, Staniszewski A, Zhang H, Yan S, Deng SX, Arancio O, Landry DW.. (2017) Identification of a Novel 1,2,3,4-Tetrahydrobenzo[b][1,6]naphthyridine Analogue as a Potent Phosphodiesterase 5 Inhibitor with Improved Aqueous Solubility for the Treatment of Alzheimer's Disease., 60 (21): [PMID:28985058] [10.1021/acs.jmedchem.7b00979] |
Source
Source(1):