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ID: ALA2401947
Max Phase: Preclinical
Molecular Formula: C22H23N5O2S2
Molecular Weight: 453.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N/NC(=O)c1sc(=S)n(-c2ccccc2)c1N)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C22H23N5O2S2/c1-15(16-7-9-17(10-8-16)26-11-13-29-14-12-26)24-25-21(28)19-20(23)27(22(30)31-19)18-5-3-2-4-6-18/h2-10H,11-14,23H2,1H3,(H,25,28)/b24-15-
Standard InChI Key: RTZJEGOZBVPCSQ-IWIPYMOSSA-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: 453.59 | Molecular Weight (Monoisotopic): 453.1293 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 3.22 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -2.00 |
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):