| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204682
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O
Molecular Weight: 336.82
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc([C@@H](C)c3nc4cc(Cl)ccc4[nH]3)ccc2c1
Standard InChI: InChI=1S/C20H17ClN2O/c1-12(20-22-18-8-6-16(21)11-19(18)23-20)13-3-4-15-10-17(24-2)7-5-14(15)9-13/h3-12H,1-2H3,(H,22,23)/t12-/m1/s1
Standard InChI Key: DJLNYOHSLSEDKX-GFCCVEGCSA-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: 336.82 | Molecular Weight (Monoisotopic): 336.1029 | AlogP: 5.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.02 | CX Basic pKa: 5.55 | CX LogP: 5.20 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.95 |
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):