| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343330
Max Phase: Preclinical
Molecular Formula: C12H14N2O3
Molecular Weight: 234.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2cc3c(cc2nn1C(C)C)OCO3
Standard InChI: InChI=1S/C12H14N2O3/c1-7(2)14-12(15-3)8-4-10-11(17-6-16-10)5-9(8)13-14/h4-5,7H,6H2,1-3H3
Standard InChI Key: NNOMKKKYJOZSSJ-UHFFFAOYSA-N
Associated Targets(Human)
Myeloperoxidase 1002 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: 234.25 | Molecular Weight (Monoisotopic): 234.1004 | AlogP: 2.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.85 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -0.60 |
References
| 1. Roth A, Ott S, Farber KM, Palazzo TA, Conrad WE, Haddadin MJ, Tantillo DJ, Cross CE, Eiserich JP, Kurth MJ.. (2014) Inhibition of myeloperoxidase: evaluation of 2H-indazoles and 1H-indazolones., 22 (22): [PMID:25438766] [10.1016/j.bmc.2014.09.044] |
Source
Source(1):