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ID: ALA117966
Max Phase: Preclinical
Molecular Formula: C14H8N4O3
Molecular Weight: 280.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)/b9-7+
Standard InChI Key: LISLUXJODLGWGJ-VQHVLOKHSA-N
Associated Targets(Human)
SISO 82 Activities
LCLC-103H cell line 153 Activities
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KYSE-510 286 Activities
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RT-4 268 Activities
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RT-112 346 Activities
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5637 630 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KYSE-70 cell line 224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KYSE-150 cell line 174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KYSE-520 cell line 216 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
YAPC 161 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCF7 126967 Activities
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|---|
DAN-G 242 Activities
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|---|
TERT-RPE1 415 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Prelamin-A/C 36751 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysine-specific demethylase 4D-like 40243 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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|---|
BJ 6930 Activities
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|---|
Microtubule-associated protein tau 95507 Activities
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|---|
Niemann-Pick C1 protein 18985 Activities
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|---|
Cellular tumor antigen p53 48468 Activities
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|---|
Neuropeptide S receptor 15785 Activities
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|---|
Relaxin receptor 1 6345 Activities
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|---|
Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
X-box-binding protein 1 1001 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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 196354 Activities
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|---|
Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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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Associated Targets(non-human)
Cruzipain 33337 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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|---|
Nonstructural protein 1 33327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA damage-inducible transcript 3 protein 953 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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INS1 2867 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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 |
|---|
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: 280.24 | Molecular Weight (Monoisotopic): 280.0596 | AlogP: 3.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.47 | CX Basic pKa: 3.60 | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -1.89 |
References
| 1. Saczewski F, Reszka P, Gdaniec M, Grünert R, Bednarski PJ.. (2004) Synthesis, X-ray crystal structures, stabilities, and in vitro cytotoxic activities of new heteroarylacrylonitriles., 47 (13): [PMID:15189040] [10.1021/jm0311036] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):