| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649006
Max Phase: Preclinical
Molecular Formula: C16H20N4O3S
Molecular Weight: 348.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H20N4O3S/c1-4-19(5-2)15(21)13-10(3)17-16(24)18-14(13)11-7-6-8-12(9-11)20(22)23/h6-9,14H,4-5H2,1-3H3,(H2,17,18,24)
Standard InChI Key: ZXJWUBIOSBLSFW-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucuronidase 537 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: 348.43 | Molecular Weight (Monoisotopic): 348.1256 | AlogP: 2.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -1.80 |
References
| 1. Iraji A, Nouri A, Edraki N, Pirhadi S, Khoshneviszadeh M, Khoshneviszadeh M.. (2020) One-pot synthesis of thioxo-tetrahydropyrimidine derivatives as potent β-glucuronidase inhibitor, biological evaluation, molecular docking and molecular dynamics studies., 28 (7): [PMID:32098709] [10.1016/j.bmc.2020.115359] |
Source
Source(1):