| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474805
Max Phase: Preclinical
Molecular Formula: C19H14Cl2N2O3S
Molecular Weight: 421.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C19H14Cl2N2O3S/c20-15-8-11-18(17(21)12-15)27(25,26)23-22-19(13-4-2-1-3-5-13)14-6-9-16(24)10-7-14/h1-12,23-24H/b22-19+
Standard InChI Key: IQTDGLHDJSZSCX-ZBJSNUHESA-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: 421.31 | Molecular Weight (Monoisotopic): 420.0102 | AlogP: 4.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.06 |
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):