| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182165
Max Phase: Preclinical
Molecular Formula: C8H7BrN4S
Molecular Weight: 271.14
Associated Items:
Representations
Canonical SMILES: Nn1c(-c2ccc(Br)cc2)n[nH]c1=S
Standard InChI: InChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
Standard InChI Key: IGIGQDMDHXLNRL-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: 271.14 | Molecular Weight (Monoisotopic): 269.9575 | AlogP: 2.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.51 | CX Basic pKa: 3.31 | CX LogP: 2.66 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.62 | Np Likeness Score: -2.02 |
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):