| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270380
Max Phase: Preclinical
Molecular Formula: C24H27N3O2
Molecular Weight: 389.50
Associated Items:
Representations
Canonical SMILES: CCCCN1CC2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O
Standard InChI: InChI=1S/C24H27N3O2/c1-3-4-13-26-15-17-14-20-19-7-5-6-8-21(19)25-22(20)23(27(17)24(26)28)16-9-11-18(29-2)12-10-16/h5-12,17,23,25H,3-4,13-15H2,1-2H3
Standard InChI Key: YMFBGNXMISJRKO-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: 389.50 | Molecular Weight (Monoisotopic): 389.2103 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -0.36 |
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):