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ID: ALA3197264
Max Phase: Preclinical
Molecular Formula: C18H13N3O4
Molecular Weight: 335.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1
Standard InChI: InChI=1S/C18H13N3O4/c22-17(14-5-2-8-19-10-14)21-20-11-15-6-7-16(25-15)12-3-1-4-13(9-12)18(23)24/h1-11H,(H,21,22)(H,23,24)/b20-11+
Standard InChI Key: OGLMZOJADQEBTA-RGVLZGJSSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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L-lactate dehydrogenase A chain 1573 Activities
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Raji 5516 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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M17 leucyl aminopeptidase 931 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 335.32 | Molecular Weight (Monoisotopic): 335.0906 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.79 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 3.38 | CX LogP: 1.60 | CX LogD: -1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.52 |
References
| 1. PubChem BioAssay data set, |
| 2. Rupiani S, Buonfiglio R, Manerba M, Di Ianni L, Vettraino M, Giacomini E, Masetti M, Falchi F, Di Stefano G, Roberti M, Recanatini M.. (2015) Identification of N-acylhydrazone derivatives as novel lactate dehydrogenase A inhibitors., 101 [PMID:26114812] [10.1016/j.ejmech.2015.06.028] |
Source
Source(2):