| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323851
Max Phase: Preclinical
Molecular Formula: C5H2N2O2S
Molecular Weight: 154.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
Standard InChI Key: FLYONFCGDKAMIH-UHFFFAOYSA-N
Associated Targets(non-human)
Lysozyme 95 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: 154.15 | Molecular Weight (Monoisotopic): 153.9837 | AlogP: 1.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.45 | Np Likeness Score: -2.00 |
References
| 1. Merski M, Shoichet BK.. (2013) The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition., 56 (7): [PMID:23473072] [10.1021/jm301823g] |
Source
Source(1):