| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568517
Max Phase: Preclinical
Molecular Formula: C14H14N2O3S
Molecular Weight: 290.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N/N=C(\c1ccccc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C14H14N2O3S/c1-20(18,19)16-15-14(11-5-3-2-4-6-11)12-7-9-13(17)10-8-12/h2-10,16-17H,1H3/b15-14+
Standard InChI Key: DJEHFYOYEBMVDS-CCEZHUSRSA-N
Associated Targets(non-human)
Bacterial urease 33 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 290.34 | Molecular Weight (Monoisotopic): 290.0725 | AlogP: 1.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 0.43 | CX LogP: 2.05 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.44 |
References
| 1. Arshia, Begum F, Almandil NB, Lodhi MA, Khan KM, Hameed A, Perveen S.. (2019) Synthesis and urease inhibitory potential of benzophenone sulfonamide hybrid in vitro and in silico., 27 (6): [PMID:30738655] [10.1016/j.bmc.2019.01.043] |
Source
Source(1):