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ID: ALA1530246
Max Phase: Preclinical
Molecular Formula: C18H17N3O4S
Molecular Weight: 371.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc(OC)c1
Standard InChI: InChI=1S/C18H17N3O4S/c1-23-13-8-12(9-14(10-13)24-2)19-17(22)11-26-18-6-5-15(20-21-18)16-4-3-7-25-16/h3-10H,11H2,1-2H3,(H,19,22)
Standard InChI Key: LRBQXMHWEMQERL-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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 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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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 371.42 | Molecular Weight (Monoisotopic): 371.0940 | AlogP: 3.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 0.40 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):