| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343332
Max Phase: Preclinical
Molecular Formula: C13H18N2O
Molecular Weight: 218.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1nc2ccccc2c1OCC
Standard InChI: InChI=1S/C13H18N2O/c1-3-5-10-15-13(16-4-2)11-8-6-7-9-12(11)14-15/h6-9H,3-5,10H2,1-2H3
Standard InChI Key: AGMFBUXZQLNLJF-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: 218.30 | Molecular Weight (Monoisotopic): 218.1419 | AlogP: 3.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.51 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.18 |
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):