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ID: ALA1088592
Max Phase: Preclinical
Molecular Formula: C24H21N3O2S
Molecular Weight: 415.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2csc(N/N=C(\c3ccccc3)C(O)c3ccccc3)n2)cc1
Standard InChI: InChI=1S/C24H21N3O2S/c1-29-20-14-12-17(13-15-20)21-16-30-24(25-21)27-26-22(18-8-4-2-5-9-18)23(28)19-10-6-3-7-11-19/h2-16,23,28H,1H3,(H,25,27)/b26-22+
Standard InChI Key: BALGDAWAAPBWJW-XTCLZLMSSA-N
Associated Targets(non-human)
Vibrio cholerae 1211 Activities
Aspergillus flavus 8875 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: 415.52 | Molecular Weight (Monoisotopic): 415.1354 | AlogP: 5.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 4.36 | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -1.02 |
References
| 1. Bharti SK, Nath G, Tilak R, Singh SK.. (2010) Synthesis, anti-bacterial and anti-fungal activities of some novel Schiff bases containing 2,4-disubstituted thiazole ring., 45 (2): [PMID:19932927] [10.1016/j.ejmech.2009.11.008] |
Source
Source(1):