| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186550
Max Phase: Preclinical
Molecular Formula: C38H34N2P2S2
Molecular Weight: 644.79
Associated Items:
Representations
Canonical SMILES: S=P(Nc1ccc(CCc2ccc(NP(=S)(c3ccccc3)c3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C38H34N2P2S2/c43-41(35-13-5-1-6-14-35,36-15-7-2-8-16-36)39-33-27-23-31(24-28-33)21-22-32-25-29-34(30-26-32)40-42(44,37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-30H,21-22H2,(H,39,43)(H,40,44)
Standard InChI Key: DUNOPKPOTYUVTL-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: 644.79 | Molecular Weight (Monoisotopic): 644.1639 | AlogP: 8.39 | #Rotatable Bonds: 11 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.26 | CX Basic pKa: | CX LogP: 10.65 | CX LogD: 10.65 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: -0.13 |
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):