| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525654
Max Phase: Preclinical
Molecular Formula: C25H23N3O2S
Molecular Weight: 429.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NN=C(c3ccccc3)c3ccccc3)cccc12
Standard InChI: InChI=1S/C25H23N3O2S/c1-28(2)23-17-9-16-22-21(23)15-10-18-24(22)31(29,30)27-26-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,27H,1-2H3
Standard InChI Key: OKOBQXRJLXPALO-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: 429.55 | Molecular Weight (Monoisotopic): 429.1511 | AlogP: 4.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 4.61 | CX LogP: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.97 |
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):