| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277768
Max Phase: Preclinical
Molecular Formula: C22H21N3O3
Molecular Weight: 375.43
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O
Standard InChI: InChI=1S/C22H21N3O3/c1-3-24-21(26)18-12-16-15-6-4-5-7-17(15)23-19(16)20(25(18)22(24)27)13-8-10-14(28-2)11-9-13/h4-11,18,20,23H,3,12H2,1-2H3
Standard InChI Key: KDQQWNPWUITYOC-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: 375.43 | Molecular Weight (Monoisotopic): 375.1583 | AlogP: 3.47 | #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: 13.24 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.42 |
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):