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ID: ALA2401942
Max Phase: Preclinical
Molecular Formula: C21H22N4OS
Molecular Weight: 378.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C21H22N4OS/c1-16(17-7-9-19(10-8-17)25-11-13-26-14-12-25)23-24-21-22-20(15-27-21)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,22,24)/b23-16+
Standard InChI Key: RTIFBGRMLWYUNI-XQNSMLJCSA-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: 378.50 | Molecular Weight (Monoisotopic): 378.1514 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| 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: 6.41 | CX Basic pKa: 12.22 | CX LogP: 4.91 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -2.07 |
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):