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ID: ALA3191022
Max Phase: Preclinical
Molecular Formula: C18H18N4O4
Molecular Weight: 354.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21
Standard InChI: InChI=1S/C18H18N4O4/c1-3-22-10(2)20-13-8-11(4-6-14(13)22)18(26)21-19-9-12-5-7-15(23)17(25)16(12)24/h4-9,23-25H,3H2,1-2H3,(H,21,26)/b19-9+
Standard InChI Key: ACGKZTTVUAVCNN-DJKKODMXSA-N
Associated Targets(Human)
Mannose-6-phosphate isomerase 940 Activities
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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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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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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MAP kinase ERK2 25055 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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
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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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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 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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Tyrosyl-DNA phosphodiesterase 1 345557 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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6-phospho-1-fructokinase 7870 Activities
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Eukaryotic translation initiation factor 4E 654 Activities
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Nonstructural protein 1 33327 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 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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Putative uncharacterized protein 6616 Activities
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Glutathione-S-transferase 103 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 |
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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: 354.37 | Molecular Weight (Monoisotopic): 354.1328 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 4.97 | CX LogP: 2.04 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):