| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4436232
Max Phase: Preclinical
Molecular Formula: C19H15N3O5S
Molecular Weight: 397.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccc(O)cc2)c1
Standard InChI: InChI=1S/C19H15N3O5S/c23-17-11-9-15(10-12-17)19(14-5-2-1-3-6-14)20-21-28(26,27)18-8-4-7-16(13-18)22(24)25/h1-13,21,23H/b20-19+
Standard InChI Key: YGKJIAFAFOPKCR-FMQUCBEESA-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: 397.41 | Molecular Weight (Monoisotopic): 397.0732 | AlogP: 3.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.65 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -1.17 |
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):