| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144841
Max Phase: Preclinical
Molecular Formula: C15H19N3O5
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(N2CCOCC2)cc1[N+](=O)[O-])N1CCOCC1
Standard InChI: InChI=1S/C15H19N3O5/c19-15(17-5-9-23-10-6-17)13-2-1-12(11-14(13)18(20)21)16-3-7-22-8-4-16/h1-2,11H,3-10H2
Standard InChI Key: ZMQUWMKLAYVEBL-UHFFFAOYSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 321.33 | Molecular Weight (Monoisotopic): 321.1325 | AlogP: 0.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):