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ID: ALA1099177
Max Phase: Preclinical
Molecular Formula: C15H10ClN3O2
Molecular Weight: 299.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
Standard InChI: InChI=1S/C15H10ClN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18)
Standard InChI Key: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR 348 Activities
AGS 1999 Activities
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NCI-H460 60772 Activities
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SW-620 52400 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 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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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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DNA polymerase beta 23632 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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase eta 21678 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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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 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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Alpha-synuclein 10960 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Putative uncharacterized protein 6616 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: 299.72 | Molecular Weight (Monoisotopic): 299.0462 | AlogP: 4.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: 2.44 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -1.88 |
References
| 1. Shaw AY, Liau HH, Lu PJ, Yang CN, Lee CH, Chen JY, Xu Z, Flynn G.. (2010) 3,5-Diaryl-1H-pyrazole as a molecular scaffold for the synthesis of apoptosis-inducing agents., 18 (9): [PMID:20381360] [10.1016/j.bmc.2010.03.016] |
| 2. PubChem BioAssay data set, |
Source
Source(2):