| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470837
Max Phase: Preclinical
Molecular Formula: C21H19ClN2O2S
Molecular Weight: 398.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c(C)cc1Cl
Standard InChI: InChI=1S/C21H19ClN2O2S/c1-15-14-20(16(2)13-19(15)22)27(25,26)24-23-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,24H,1-2H3
Standard InChI Key: MCRZUYARLYMSJH-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: 398.92 | Molecular Weight (Monoisotopic): 398.0856 | AlogP: 4.69 | #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: 9.28 | CX Basic pKa: 0.11 | CX LogP: 6.10 | CX LogD: 6.09 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.24 |
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):