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ID: ALA2401941
Max Phase: Preclinical
Molecular Formula: C16H20N4OS
Molecular Weight: 316.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc(C)cs1)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C16H20N4OS/c1-12-11-22-16(17-12)19-18-13(2)14-3-5-15(6-4-14)20-7-9-21-10-8-20/h3-6,11H,7-10H2,1-2H3,(H,17,19)/b18-13+
Standard InChI Key: UJARDODIYOJHPX-QGOAFFKASA-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: 316.43 | Molecular Weight (Monoisotopic): 316.1358 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.75 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.38 | CX Basic pKa: 12.28 | CX LogP: 3.01 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -2.42 |
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):