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ID: ALA1511437
Max Phase: Preclinical
Molecular Formula: C21H20N2O2S
Molecular Weight: 364.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C
Standard InChI: InChI=1S/C21H20N2O2S/c1-15-11-19-12-16(7-10-21(19)23(15)2)14-22-26(24,25)20-9-8-17-5-3-4-6-18(17)13-20/h3-13,22H,14H2,1-2H3
Standard InChI Key: BODQLWVKWBTRKS-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid hormone receptor beta-1 7926 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Microtubule-associated protein tau 95507 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 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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Neuropeptide S receptor 15785 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-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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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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DNA polymerase iota 116820 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Transcriptional regulator ERG 5589 Activities
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Fibrinogen beta chain 74 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 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: 364.47 | Molecular Weight (Monoisotopic): 364.1245 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):