| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280799
Max Phase: Preclinical
Molecular Formula: C24H23N3O3S
Molecular Weight: 433.53
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3OC)N2C1=S
Standard InChI: InChI=1S/C24H23N3O3S/c1-4-11-26-23(28)19-13-17-15-7-5-6-8-18(15)25-21(17)22(27(19)24(26)31)16-10-9-14(29-2)12-20(16)30-3/h4-10,12,19,22,25H,1,11,13H2,2-3H3/t19-,22+/m0/s1
Standard InChI Key: PKLMMMSBUZKIKA-SIKLNZKXSA-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: 433.53 | Molecular Weight (Monoisotopic): 433.1460 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.37 |
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):