| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277871
Max Phase: Preclinical
Molecular Formula: C22H22N2O3
Molecular Weight: 362.43
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@@H]1C2C
Standard InChI: InChI=1S/C22H22N2O3/c1-12-13-6-4-8-17(27-3)19(13)22(25)24-11-10-14-18-15(23-20(14)21(12)24)7-5-9-16(18)26-2/h4-9,12,21,23H,10-11H2,1-3H3/t12?,21-/m0/s1
Standard InChI Key: ZUVQYJROBZMEGI-FHQWGVRCSA-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: 362.43 | Molecular Weight (Monoisotopic): 362.1630 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: 0.69 |
References
| 1. Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X.. (2021) A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective., 225 [PMID:34479038] [10.1016/j.ejmech.2021.113815] |
Source
Source(1):