| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527574
Max Phase: Preclinical
Molecular Formula: C23H18N2O2S
Molecular Weight: 386.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C23H18N2O2S/c26-28(27,22-16-15-18-9-7-8-14-21(18)17-22)25-24-23(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-17,25H
Standard InChI Key: RJAHYFKPYVFUKR-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: 386.48 | Molecular Weight (Monoisotopic): 386.1089 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| 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: 9.49 | CX Basic pKa: 0.56 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -0.90 |
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):