| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2448585
Max Phase: Preclinical
Molecular Formula: C11H9N3O7
Molecular Weight: 295.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1COC(c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])=N1
Standard InChI: InChI=1S/C11H9N3O7/c1-20-11(15)8-5-21-10(12-8)7-4-6(13(16)17)2-3-9(7)14(18)19/h2-4,8H,5H2,1H3/t8-/m0/s1
Standard InChI Key: YWZYXYXWYVIPHT-QMMMGPOBSA-N
Associated Targets(Human)
Apoptotic protease-activating factor 1 1188 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: 295.21 | Molecular Weight (Monoisotopic): 295.0440 | AlogP: 0.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):