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ID: ALA1411252
Max Phase: Preclinical
Molecular Formula: C18H17N3O2S
Molecular Weight: 339.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ccc(-c2ccco2)nn1)NCCc1ccccc1
Standard InChI: InChI=1S/C18H17N3O2S/c22-17(19-11-10-14-5-2-1-3-6-14)13-24-18-9-8-15(20-21-18)16-7-4-12-23-16/h1-9,12H,10-11,13H2,(H,19,22)
Standard InChI Key: VHRPIOPOPUMOHY-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Eukaryotic translation initiation factor 4H 242 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Parathyroid hormone receptor 47172 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 339.42 | Molecular Weight (Monoisotopic): 339.1041 | AlogP: 3.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):