| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572204
Max Phase: Preclinical
Molecular Formula: C19H13Cl3N2O3S
Molecular Weight: 455.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)c(Cl)cc1Cl
Standard InChI: InChI=1S/C19H13Cl3N2O3S/c20-15-10-17(22)18(11-16(15)21)28(26,27)24-23-19(12-4-2-1-3-5-12)13-6-8-14(25)9-7-13/h1-11,24-25H/b23-19+
Standard InChI Key: KGVYFBDJZTZLSL-FCDQGJHFSA-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: 455.75 | Molecular Weight (Monoisotopic): 453.9712 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 5.86 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.32 | Np Likeness Score: -0.88 |
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):