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ID: ALA1542492
Max Phase: Preclinical
Molecular Formula: C16H13N3O4
Molecular Weight: 311.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
Standard InChI: InChI=1S/C16H13N3O4/c1-11(12-5-3-2-4-6-12)18-16(20)13(10-17)9-14-7-8-15(23-14)19(21)22/h2-9,11H,1H3,(H,18,20)/b13-9+
Standard InChI Key: YKAPTNHJXOXVNR-UKTHLTGXSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
microRNA 21 64692 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Niemann-Pick C1 protein 18985 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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C-C chemokine receptor type 6 388 Activities
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G-protein coupled receptor 35 2643 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 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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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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HEK293 82097 Activities
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Toll-like receptor 9 943 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Luteinizing hormone/Choriogonadotropin receptor 373 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-galactosidase 1278 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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CHO 4503 Activities
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Beta Lactamase 819 Activities
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Aberrant vpr protein 14595 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: 311.30 | Molecular Weight (Monoisotopic): 311.0906 | AlogP: 2.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.86 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):