| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278072
Max Phase: Preclinical
Molecular Formula: C26H27N3O3
Molecular Weight: 429.52
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(C4CCCCC4)C(=O)N32)cc1
Standard InChI: InChI=1S/C26H27N3O3/c1-32-18-13-11-16(12-14-18)24-23-20(19-9-5-6-10-21(19)27-23)15-22-25(30)28(26(31)29(22)24)17-7-3-2-4-8-17/h5-6,9-14,17,22,24,27H,2-4,7-8,15H2,1H3
Standard InChI Key: PUNODUJDNCINSB-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: 429.52 | Molecular Weight (Monoisotopic): 429.2052 | AlogP: 4.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -0.28 |
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):