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ID: ALA2401939
Max Phase: Preclinical
Molecular Formula: C16H20N4O2S
Molecular Weight: 332.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC1=NC(=O)C(C)S1)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C16H20N4O2S/c1-11(18-19-16-17-15(21)12(2)23-16)13-3-5-14(6-4-13)20-7-9-22-10-8-20/h3-6,12H,7-10H2,1-2H3,(H,17,19,21)/b18-11+
Standard InChI Key: YJXBVQNXSDPSOL-WOJGMQOQSA-N
Associated Targets(non-human)
Serratia marcescens 3237 Activities
Proteus mirabilis 3894 Activities
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Bacillus cereus 7522 Activities
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Staphylococcus aureus 210822 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 332.43 | Molecular Weight (Monoisotopic): 332.1307 | AlogP: 1.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.06 | CX Basic pKa: 4.02 | CX LogP: 1.85 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.70 |
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):