| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4464561
Max Phase: Preclinical
Molecular Formula: C19H13Cl3N2O2S
Molecular Weight: 439.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1cc(Cl)c(Cl)cc1Cl
Standard InChI: InChI=1S/C19H13Cl3N2O2S/c20-15-11-17(22)18(12-16(15)21)27(25,26)24-23-19(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,24H
Standard InChI Key: SXQCXDTWYBCKPG-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: 439.75 | Molecular Weight (Monoisotopic): 437.9763 | AlogP: 5.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.32 | CX Basic pKa: | CX LogP: 6.28 | CX LogD: 6.17 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -1.07 |
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):