| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586799
Max Phase: Preclinical
Molecular Formula: C17H20N2O2S
Molecular Weight: 316.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCS(=O)(=O)NN=C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C17H20N2O2S/c1-2-3-14-22(20,21)19-18-17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19H,2-3,14H2,1H3
Standard InChI Key: JAZLBLJBPOTNKT-UHFFFAOYSA-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: 316.43 | Molecular Weight (Monoisotopic): 316.1245 | AlogP: 3.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 0.77 | CX LogP: 3.83 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.77 |
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):