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ID: ALA3212127
Max Phase: Preclinical
Molecular Formula: C15H13NO2S
Molecular Weight: 271.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O/N=C1\CCCc2ccccc21)c1cccs1
Standard InChI: InChI=1S/C15H13NO2S/c17-15(14-9-4-10-19-14)18-16-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,4-5,7,9-10H,3,6,8H2/b16-13+
Standard InChI Key: OZJFSGBZCSPKRN-DTQAZKPQSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Pyruvate kinase isozymes M1/M2 14841 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 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: 271.34 | Molecular Weight (Monoisotopic): 271.0667 | AlogP: 3.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.26 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):