| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1824792
Max Phase: Preclinical
Molecular Formula: C11H16N2O3
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](CO)NCc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C11H16N2O3/c1-2-10(8-14)12-7-9-3-5-11(6-4-9)13(15)16/h3-6,10,12,14H,2,7-8H2,1H3/t10-/m1/s1
Standard InChI Key: ULCNJCXXUJYDEK-SNVBAGLBSA-N
Associated Targets(Human)
Glutathione reductase 335 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: 224.26 | Molecular Weight (Monoisotopic): 224.1161 | AlogP: 1.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.40 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: 1.72 | CX LogD: 0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: -1.09 |
References
| 1. Çakmak R, Durdagi S, Ekinci D, Sentürk M, Topal G.. (2011) Design, synthesis and biological evaluation of novel nitroaromatic compounds as potent glutathione reductase inhibitors., 21 (18): [PMID:21795044] [10.1016/j.bmcl.2011.07.002] |
Source
Source(1):