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ID: ALA1389680
Max Phase: Preclinical
Molecular Formula: C17H15N3O2S
Molecular Weight: 325.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
Standard InChI: InChI=1S/C17H15N3O2S/c1-12-5-2-3-6-13(12)18-16(21)11-23-17-9-8-14(19-20-17)15-7-4-10-22-15/h2-10H,11H2,1H3,(H,18,21)
Standard InChI Key: GUVIHSXZSDRKKZ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
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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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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 |
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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: 325.39 | Molecular Weight (Monoisotopic): 325.0885 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| 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: 13.78 | CX Basic pKa: 0.40 | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -2.46 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):