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ID: ALA1578367
Max Phase: Preclinical
Molecular Formula: C18H16N4O3S
Molecular Weight: 368.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
Standard InChI: InChI=1S/C18H16N4O3S/c1-12(23)19-13-4-2-5-14(10-13)20-17(24)11-26-18-8-7-15(21-22-18)16-6-3-9-25-16/h2-10H,11H2,1H3,(H,19,23)(H,20,24)
Standard InChI Key: POFDFBQBTLTLNB-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Eukaryotic translation initiation factor 4H 242 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 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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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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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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Putative uncharacterized protein 6616 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: 368.42 | Molecular Weight (Monoisotopic): 368.0943 | AlogP: 3.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 0.40 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -2.23 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):