| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2401944
Max Phase: Preclinical
Molecular Formula: C15H18N4O2
Molecular Weight: 286.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)CC#N)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C15H18N4O2/c1-12(17-18-15(20)6-7-16)13-2-4-14(5-3-13)19-8-10-21-11-9-19/h2-5H,6,8-11H2,1H3,(H,18,20)/b17-12+
Standard InChI Key: UXVAOKOIZWXENG-SFQUDFHCSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Serratia marcescens 3237 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus mirabilis 3894 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus cereus 7522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 286.34 | Molecular Weight (Monoisotopic): 286.1430 | AlogP: 1.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.84 | CX Basic pKa: 3.07 | CX LogP: 0.79 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -2.17 |
References
| 1. Helal MH, Salem MA, El-Gaby MS, Aljahdali M.. (2013) Synthesis and biological evaluation of some novel thiazole compounds as potential anti-inflammatory agents., 65 [PMID:23787438] [10.1016/j.ejmech.2013.04.005] |
Source
Source(1):