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ID: ALA1312303
Max Phase: Preclinical
Molecular Formula: C19H19N3O3S
Molecular Weight: 369.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1
Standard InChI: InChI=1S/C19H19N3O3S/c1-24-14-7-9-15(10-8-14)25-12-4-6-18(23)22-19-21-17(13-26-19)16-5-2-3-11-20-16/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22,23)
Standard InChI Key: ANRQEJCUVUFCLU-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Pyruvate kinase isozymes M1/M2 14841 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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Beta-2 adrenergic receptor 11824 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Streptokinase A 5805 Activities
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Nuclear receptor ROR-gamma 89407 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: 369.45 | Molecular Weight (Monoisotopic): 369.1147 | AlogP: 4.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.95 | CX Basic pKa: 1.15 | CX LogP: 3.64 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):