| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278188
Max Phase: Preclinical
Molecular Formula: C23H22BrN3O2
Molecular Weight: 452.35
Associated Items:
Representations
Canonical SMILES: CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)cc3)N2C1=O
Standard InChI: InChI=1S/C23H22BrN3O2/c1-2-3-12-26-22(28)19-13-17-16-6-4-5-7-18(16)25-20(17)21(27(19)23(26)29)14-8-10-15(24)11-9-14/h4-11,19,21,25H,2-3,12-13H2,1H3/t19-,21+/m0/s1
Standard InChI Key: UZZIOPRWVMXAJA-PZJWPPBQSA-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: 452.35 | Molecular Weight (Monoisotopic): 451.0895 | AlogP: 5.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.24 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.56 |
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):