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ID: ALA2401950
Max Phase: Preclinical
Molecular Formula: C17H19N3O3S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C(C)=O)c1nc(-c2ccc(N3CCOCC3)cc2)cs1
Standard InChI: InChI=1S/C17H19N3O3S/c1-12(21)20(13(2)22)17-18-16(11-24-17)14-3-5-15(6-4-14)19-7-9-23-10-8-19/h3-6,11H,7-10H2,1-2H3
Standard InChI Key: XOXJFUNKOQMLIH-UHFFFAOYSA-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: 345.42 | Molecular Weight (Monoisotopic): 345.1147 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.55 | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -1.71 |
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):