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ID: ALA1206016
Max Phase: Preclinical
Molecular Formula: C18H14N4O5S
Molecular Weight: 398.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
Standard InChI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
Standard InChI Key: NCEXYHBECQHGNR-UHFFFAOYSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Cryptococcus neoformans 21258 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 Activities
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Nitroreductase-like protein 28 Activities
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General stress protein 25 Activities
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Acetyl esterase (Acetylxylosidase) 29 Activities
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Acylhydrolase 43 Activities
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Xylanase 26 Activities
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Lipolytic enzyme, G-D-S-L family 38 Activities
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GDSL-like protein 26 Activities
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GDSL-like protein 33 Activities
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Endoglucanase E (EGE) 23 Activities
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Nitroreductase 20 Activities
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NADH dehydrogenase/NAD(P)H nitroreductase 28 Activities
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3-oxo-5-alpha-steroid 4-dehydrogenase 21 Activities
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Regulatory protein 20 Activities
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Acyltransferase 21 Activities
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Lipase 27 Activities
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Lipoprotein 21 Activities
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Sialic acid-specific acetylesterase 26 Activities
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Lipolytic enzyme, G-D-S-L family 21 Activities
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Sialic acid-specific 9-O-acetylesterase 25 Activities
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Diguanylate cyclase 30 Activities
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Pyridine nucleotide-disulfide oxidoreductase 20 Activities
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Flavodoxin 22 Activities
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Nitroreductase domain-containing protein 30 Activities
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SGNH hydrolase-type esterase domain-containing protein 31 Activities
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Steroid 5-alpha reductase C-terminal domain-containing protein 27 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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SGNH hydrolase-type esterase domain-containing protein 33 Activities
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Acyltransferase 3 domain-containing protein 20 Activities
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Esterase 27 Activities
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Nitroreductase domain-containing protein 33 Activities
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Molecule Features
| Natural Product: Yes | 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: 398.40 | Molecular Weight (Monoisotopic): 398.0685 | AlogP: 3.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.31 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 0.55 | CX LogP: 4.25 | CX LogD: 0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.07 |
References
| 1. PubChem BioAssay data set, |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH (USA) - Clinical Collection, [10.6019/CHEMBL4513141] |
| 3. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(3):