| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343337
Max Phase: Preclinical
Molecular Formula: C13H18N2O2
Molecular Weight: 234.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2ccccc2nn1CCCCCO
Standard InChI: InChI=1S/C13H18N2O2/c1-17-13-11-7-3-4-8-12(11)14-15(13)9-5-2-6-10-16/h3-4,7-8,16H,2,5-6,9-10H2,1H3
Standard InChI Key: NLXHSSDICCHMHT-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: 234.30 | Molecular Weight (Monoisotopic): 234.1368 | AlogP: 2.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.52 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -0.64 |
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):