| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4782533
Max Phase: Preclinical
Molecular Formula: C20H19N3O2
Molecular Weight: 333.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)[C@H]1N2C
Standard InChI: InChI=1S/C20H19N3O2/c1-22-15-8-5-9-16(25-2)17(15)20(24)23-11-10-13-12-6-3-4-7-14(12)21-18(13)19(22)23/h3-9,19,21H,10-11H2,1-2H3/t19-/m0/s1
Standard InChI Key: AVLFPUHBJIXSIY-IBGZPJMESA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Phosphodiesterase 6C 123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 333.39 | Molecular Weight (Monoisotopic): 333.1477 | AlogP: 3.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: 0.28 |
References
| 1. Zhang T,Lai Z,Yuan S,Huang YY,Dong G,Sheng C,Ke H,Luo HB. (2020) Discovery of Evodiamine Derivatives as Highly Selective PDE5 Inhibitors Targeting a Unique Allosteric Pocket., 63 (17): [PMID:32794708] [10.1021/acs.jmedchem.0c00983] |
Source
Source(1):