| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182053
Max Phase: Preclinical
Molecular Formula: C18H15N7O3
Molecular Weight: 377.36
Associated Items:
Representations
Canonical SMILES: O=C(Cc1nnn[nH]1)Cn1nc(-c2ccccc2O)nc1-c1ccccc1O
Standard InChI: InChI=1S/C18H15N7O3/c26-11(9-16-20-23-24-21-16)10-25-18(13-6-2-4-8-15(13)28)19-17(22-25)12-5-1-3-7-14(12)27/h1-8,27-28H,9-10H2,(H,20,21,23,24)
Standard InChI Key: VFXVGJWTIMTXOL-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: 377.36 | Molecular Weight (Monoisotopic): 377.1236 | AlogP: 1.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 142.70 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.28 | CX Basic pKa: 0.43 | CX LogP: 2.98 | CX LogD: 1.39 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.20 |
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):