| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185374
Max Phase: Preclinical
Molecular Formula: C14H13FN6O2
Molecular Weight: 316.30
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1Cc1cn(Cc2ccc(F)cc2)nn1
Standard InChI: InChI=1S/C14H13FN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3
Standard InChI Key: LBFLQDGYVVOVEZ-UHFFFAOYSA-N
Associated Targets(non-human)
Urease 750 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 316.30 | Molecular Weight (Monoisotopic): 316.1084 | AlogP: 1.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.95 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -2.36 |
References
| 1. Yang W, Feng Q, Peng Z, Wang G.. (2022) An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking., 234 [PMID:35305460] [10.1016/j.ejmech.2022.114273] |
Source
Source(1):