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ID: ALA1447211
Max Phase: Preclinical
Molecular Formula: C24H16N4O3
Molecular Weight: 408.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
Standard InChI: InChI=1S/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-14-7-8-20(31-14)15-5-3-4-6-16(15)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9-
Standard InChI Key: YAMTZUZWURNHAX-MFOYZWKCSA-N
Associated Targets(Human)
Thyroid hormone receptor beta-1 7926 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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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP kinase ERK2 25055 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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Histone acetyltransferase GCN5 14285 Activities
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Plectin 458 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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Inhibitor of apoptosis protein 3 3673 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Keap1/Nrf2 1722 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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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 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)
Bifunctional protein glmU 125 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 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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|---|
Large T antigen 1457 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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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: 408.42 | Molecular Weight (Monoisotopic): 408.1222 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.93 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 1.91 | CX LogP: 3.73 | CX LogD: 0.51 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):