| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4536222
Max Phase: Preclinical
Molecular Formula: C19H14N4O6S
Molecular Weight: 426.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C19H14N4O6S/c24-22(25)16-11-12-18(17(13-16)23(26)27)30(28,29)21-20-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,21H
Standard InChI Key: RSJUEOHQWAHJHS-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: 426.41 | Molecular Weight (Monoisotopic): 426.0634 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.40 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.25 |
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):