| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281736
Max Phase: Preclinical
Molecular Formula: C27H27N3O4
Molecular Weight: 457.53
Associated Items:
Representations
Canonical SMILES: O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCCCC1
Standard InChI: InChI=1S/C27H27N3O4/c31-24-14-29(17-6-2-1-3-7-17)27(32)21-13-19-18-8-4-5-9-20(18)28-25(19)26(30(21)24)16-10-11-22-23(12-16)34-15-33-22/h4-5,8-12,17,21,26,28H,1-3,6-7,13-15H2
Standard InChI Key: CZSVZAQOYFBXEY-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: 457.53 | Molecular Weight (Monoisotopic): 457.2002 | AlogP: 3.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -0.19 |
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):