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ID: ALA3212636
Max Phase: Preclinical
Molecular Formula: C21H22N4O3S
Molecular Weight: 410.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC
Standard InChI: InChI=1S/C21H22N4O3S/c1-13-5-8-16(9-6-13)19-20(23-14(2)26)29-21(24-19)25-22-12-15-7-10-17(27-3)18(11-15)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25)/b22-12+
Standard InChI Key: HDGPPVFZLOSWLZ-WSDLNYQXSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 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: 410.50 | Molecular Weight (Monoisotopic): 410.1413 | AlogP: 4.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: 5.34 | CX LogP: 4.78 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):