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ID: ALA1706577
Max Phase: Preclinical
Molecular Formula: C21H14FN3O2
Molecular Weight: 359.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
Standard InChI: InChI=1S/C21H14FN3O2/c22-15-6-3-5-14(11-15)13-23-25-21(26)17-12-19(20-9-4-10-27-20)24-18-8-2-1-7-16(17)18/h1-13H,(H,25,26)/b23-13+
Standard InChI Key: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Microtubule-associated protein tau 95507 Activities
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Apoptosis regulator Bcl-X 2604 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Bloom syndrome protein 4248 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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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Protein tyrosine kinase 2 beta 2827 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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SUMO E1/E2 116 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Protein Rev 28 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Probable nicotinate-nucleotide adenylyltransferase 504 Activities
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Phosphoglycerate kinase 480 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 |
|---|
Properties
| Molecular Weight: 359.36 | Molecular Weight (Monoisotopic): 359.1070 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: 1.26 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -2.18 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):