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ID: ALA1431490
Max Phase: Preclinical
Molecular Formula: C19H14N4O3S
Molecular Weight: 378.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
Standard InChI: InChI=1S/C19H14N4O3S/c24-16(20-13-6-2-1-3-7-13)12-27-19-21-17(14-8-4-10-25-14)18(22-23-19)15-9-5-11-26-15/h1-11H,12H2,(H,20,24)
Standard InChI Key: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 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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Thyroid hormone receptor beta-1 7926 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Estrogen receptor beta 9272 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Bloom syndrome protein 4248 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear receptor subfamily 4 group A member 1 458 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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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 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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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 Activities
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Werner syndrome ATP-dependent helicase 8824 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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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Muscleblind-like protein 1 34431 Activities
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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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Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
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BCL2A1/BID 6 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Papain 844 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 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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Zinc aminopeptidase 902 Activities
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6-phospho-1-fructokinase 7870 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 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 |
|---|
Properties
| Molecular Weight: 378.41 | Molecular Weight (Monoisotopic): 378.0787 | AlogP: 4.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
Source
Source(2):