| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276672
Max Phase: Preclinical
Molecular Formula: C25H25N3O4
Molecular Weight: 431.49
Associated Items:
Representations
Canonical SMILES: CCCCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O
Standard InChI: InChI=1S/C25H25N3O4/c1-2-3-10-27-13-22(29)28-19(25(27)30)12-17-16-6-4-5-7-18(16)26-23(17)24(28)15-8-9-20-21(11-15)32-14-31-20/h4-9,11,19,24,26H,2-3,10,12-14H2,1H3
Standard InChI Key: KYRHHTFKIXWPJS-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: 431.49 | Molecular Weight (Monoisotopic): 431.1845 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -0.32 |
References
| 1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
Source
Source(1):