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ID: ALA473007
Max Phase: Preclinical
Molecular Formula: C18H18N6O4S2
Molecular Weight: 446.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CSCC(=O)Nc2cccc(n2)NC(=O)CSCC(=O)Nc2cccc(n2)N1
Standard InChI: InChI=1S/C18H18N6O4S2/c25-15-7-29-9-17(27)23-13-5-2-6-14(20-13)24-18(28)10-30-8-16(26)22-12-4-1-3-11(19-12)21-15/h1-6H,7-10H2,(H2,19,21,22,25,26)(H2,20,23,24,27,28)
Standard InChI Key: IYJAYCBMPMQCFJ-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Staphylococcus aureus 210822 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Proteus vulgaris 5823 Activities
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Bacillus cereus 7522 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Listeria monocytogenes 2626 Activities
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Micrococcus luteus 7463 Activities
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Candida albicans 78123 Activities
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Kluyveromyces marxianus 909 Activities
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Rhodotorula mucilaginosa 339 Activities
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Hanseniaspora guilliermondii 39 Activities
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Debaryomyces hansenii 127 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: 446.51 | Molecular Weight (Monoisotopic): 446.0831 | AlogP: 1.41 | #Rotatable Bonds: 0 |
| Polar Surface Area: 142.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.24 | CX Basic pKa: 4.24 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.13 |
References
| 1. Aghatabay NM, Mahmiani Y, Cevik H, Dulger B.. (2009) Synthesis, Raman, FT-IR, NMR spectroscopic data and antimicrobial activity of mixed aza-oxo-thia macrocyclic compounds., 44 (1): [PMID:18417256] [10.1016/j.ejmech.2008.02.038] |
Source
Source(1):