| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190120
Max Phase: Preclinical
Molecular Formula: C20H20FN5OS
Molecular Weight: 397.48
Associated Items:
Representations
Canonical SMILES: CCNC1NN=C(Cn2c(Cc3ccc(F)cc3)nc3ccccc3c2=O)S1
Standard InChI: InChI=1S/C20H20FN5OS/c1-2-22-20-25-24-18(28-20)12-26-17(11-13-7-9-14(21)10-8-13)23-16-6-4-3-5-15(16)19(26)27/h3-10,20,22,25H,2,11-12H2,1H3
Standard InChI Key: MTCWQYWBTRDIIL-UHFFFAOYSA-N
Associated Targets(non-human)
Urease 750 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 397.48 | Molecular Weight (Monoisotopic): 397.1373 | AlogP: 2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.93 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.24 |
References
| 1. Yang W, Feng Q, Peng Z, Wang G.. (2022) An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking., 234 [PMID:35305460] [10.1016/j.ejmech.2022.114273] |
Source
Source(1):