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ID: ALA3193213
Max Phase: Preclinical
Molecular Formula: C17H13N3O2
Molecular Weight: 291.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccnc1
Standard InChI: InChI=1S/C17H13N3O2/c21-16-8-7-12-4-1-2-6-14(12)15(16)11-19-20-17(22)13-5-3-9-18-10-13/h1-11,21H,(H,20,22)/b19-11+
Standard InChI Key: UEHLSZJDQXWTDH-YBFXNURJSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Kruppel-like factor 5 178 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Ras-related protein Rab-9A 22488 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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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Muscleblind-like protein 1 34431 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Ribonucleoside-diphosphate reductase M1 chain 163 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Latent membrane protein 1 726 Activities
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INS1 2867 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 291.31 | Molecular Weight (Monoisotopic): 291.1008 | AlogP: 2.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: 3.51 | CX LogP: 2.43 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
| 2. Huff SE, Mohammed FA, Yang M, Agrawal P, Pink J, Harris ME, Dealwis CG, Viswanathan R.. (2018) Structure-Guided Synthesis and Mechanistic Studies Reveal Sweetspots on Naphthyl Salicyl Hydrazone Scaffold as Non-Nucleosidic Competitive, Reversible Inhibitors of Human Ribonucleotide Reductase., 61 (3): [PMID:29253340] [10.1021/acs.jmedchem.7b00530] |
Source
Source(2):