| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144943
Max Phase: Preclinical
Molecular Formula: C15H15N3O4
Molecular Weight: 301.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1=NOC2(C1)C(=O)Nc1ccccc12)N1CCOCC1
Standard InChI: InChI=1S/C15H15N3O4/c19-13(18-5-7-21-8-6-18)12-9-15(22-17-12)10-3-1-2-4-11(10)16-14(15)20/h1-4H,5-9H2,(H,16,20)
Standard InChI Key: BDKKBODXBFJMJA-UHFFFAOYSA-N
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 301.30 | Molecular Weight (Monoisotopic): 301.1063 | AlogP: 0.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):