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ID: ALA1407037
Max Phase: Preclinical
Molecular Formula: C21H18N4O4S
Molecular Weight: 422.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
Standard InChI: InChI=1S/C21H18N4O4S/c26-19-9-13(11-25(19)14-4-5-17-18(10-14)29-8-7-28-17)20(27)24-21-23-16(12-30-21)15-3-1-2-6-22-15/h1-6,10,12-13H,7-9,11H2,(H,23,24,27)
Standard InChI Key: IANKKUUQOWXLNS-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Eyes absent homolog 2 5884 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 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: 422.47 | Molecular Weight (Monoisotopic): 422.1049 | AlogP: 2.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: 1.15 | CX LogP: 2.17 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):