| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269311
Max Phase: Preclinical
Molecular Formula: C24H25N3O3
Molecular Weight: 403.48
Associated Items:
Representations
Canonical SMILES: CCCCN1CC2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C1=O
Standard InChI: InChI=1S/C24H25N3O3/c1-2-3-10-26-13-16-12-18-17-6-4-5-7-19(17)25-22(18)23(27(16)24(26)28)15-8-9-20-21(11-15)30-14-29-20/h4-9,11,16,23,25H,2-3,10,12-14H2,1H3
Standard InChI Key: YEVMOSXCMFTRMH-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: 403.48 | Molecular Weight (Monoisotopic): 403.1896 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.22 |
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):