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ID: ALA2401953
Max Phase: Preclinical
Molecular Formula: C15H18N4O2S
Molecular Weight: 318.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC1=NC(=O)CS1)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C15H18N4O2S/c1-11(17-18-15-16-14(20)10-22-15)12-2-4-13(5-3-12)19-6-8-21-9-7-19/h2-5H,6-10H2,1H3,(H,16,18,20)/b17-11+
Standard InChI Key: OCGCWSSSMZAQJT-GZTJUZNOSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Serratia marcescens 3237 Activities
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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: 318.40 | Molecular Weight (Monoisotopic): 318.1150 | AlogP: 1.47 | #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: 4.88 | CX Basic pKa: 3.91 | CX LogP: 1.04 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.84 |
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):