| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343352
Max Phase: Preclinical
Molecular Formula: C9H8N2S
Molecular Weight: 176.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c3n(nc2c1)CCS3
Standard InChI: InChI=1S/C9H8N2S/c1-2-4-8-7(3-1)9-11(10-8)5-6-12-9/h1-4H,5-6H2
Standard InChI Key: QSKICCHAGXIDGF-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: 176.24 | Molecular Weight (Monoisotopic): 176.0408 | AlogP: 2.14 | #Rotatable Bonds: 0 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.12 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.61 | Np Likeness Score: -1.30 |
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):