| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555860
Max Phase: Preclinical
Molecular Formula: C20H17N3O4S
Molecular Weight: 395.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NN=C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C20H17N3O4S/c1-15-12-13-18(23(24)25)14-19(15)28(26,27)22-21-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,22H,1H3
Standard InChI Key: BQPQPVNXMZFXQE-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: 395.44 | Molecular Weight (Monoisotopic): 395.0940 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.37 |
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):