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ID: ALA1578127
Max Phase: Preclinical
Molecular Formula: C27H21N5O3S
Molecular Weight: 495.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)cc1C
Standard InChI: InChI=1S/C27H21N5O3S/c1-15-11-12-17(13-16(15)2)32-25(34)19-8-4-3-7-18(19)21(26(32)35)14-28-22-10-6-5-9-20(22)23-24(33)29-27(36)31-30-23/h3-14,28H,1-2H3,(H2,29,31,33,36)/b21-14-
Standard InChI Key: YOSHIZWQPRBRCO-STZFKDTASA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Neuropeptide S receptor 15785 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 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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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Regulator of G-protein signaling 4 13867 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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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 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)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Zinc aminopeptidase 902 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Escherichia coli 133304 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Vero 26788 Activities
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Probable nicotinate-nucleotide adenylyltransferase 504 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: 495.56 | Molecular Weight (Monoisotopic): 495.1365 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.26 | CX Basic pKa: 0.48 | CX LogP: 5.21 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):