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ID: ALA1305527
Max Phase: Preclinical
Molecular Formula: C17H15N3O4S
Molecular Weight: 357.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C#N)s1
Standard InChI: InChI=1S/C17H15N3O4S/c1-11-6-7-14(25-11)17(23)19-9-16(22)24-10-15(21)20-13-5-3-2-4-12(13)8-18/h2-7H,9-10H2,1H3,(H,19,23)(H,20,21)
Standard InChI Key: WGZVSFVEKMAASJ-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
ATXN2 Tbio Ataxin-2 (54410 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 357.39 | Molecular Weight (Monoisotopic): 357.0783 | AlogP: 1.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -2.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):