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ID: ALA1581193
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N3O3S
Molecular Weight: 426.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C18H17Cl2N3O3S/c19-13-4-6-14(7-5-13)27-12-17(24)21-8-10-22(11-9-21)18-15(20)2-1-3-16(18)23(25)26/h1-7H,8-12H2
Standard InChI Key: YPSHUGXUGWKYQI-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Huntingtin 19182 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 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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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 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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Beta-galactosidase 1278 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: 426.33 | Molecular Weight (Monoisotopic): 425.0368 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -2.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):