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ID: ALA1432046
Max Phase: Preclinical
Molecular Formula: C26H20N6O7
Molecular Weight: 528.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C26H20N6O7/c33-25(27-17-1-9-21(10-2-17)31(35)36)29-19-5-13-23(14-6-19)39-24-15-7-20(8-16-24)30-26(34)28-18-3-11-22(12-4-18)32(37)38/h1-16H,(H2,27,29,33)(H2,28,30,34)
Standard InChI Key: GXCFQNUEHPMLFI-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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MAP kinase ERK2 25055 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Myocilin 24 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Acinetobacter baumannii 41033 Activities
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Klebsiella pneumoniae 43867 Activities
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Cryptococcus neoformans 21258 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: 528.48 | Molecular Weight (Monoisotopic): 528.1393 | AlogP: 6.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 177.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.74 | CX Basic pKa: | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -0.77 |
References
| 1. PubChem BioAssay data set, |
| 2. Srinivasan B, Tonddast-Navaei S, Skolnick J.. (2017) Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma., 27 (17): [PMID:28739043] [10.1016/j.bmcl.2017.07.035] |
| 3. 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 NCI Diversity Set V, [10.6019/CHEMBL4296182] |
Source
Source(3):