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ID: ALA2006154
Max Phase: Preclinical
Molecular Formula: C22H20FN5O
Molecular Weight: 389.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1
Standard InChI: InChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)20-7-9-21(10-8-20)29-13-18-5-3-4-6-22(18)23/h3-12,14-15H,13H2,1-2H3/b26-12+
Standard InChI Key: NTVWKXIFLUEAAW-RPPGKUMJSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cellular tumor antigen p53 48468 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Neuropeptide S receptor 15785 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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X-box-binding protein 1 1001 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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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Anthrax lethal factor 7585 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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INS1 2867 Activities
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Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 389.43 | Molecular Weight (Monoisotopic): 389.1652 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.74 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -2.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):