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ID: ALA1452295
Max Phase: Preclinical
Molecular Formula: C17H17NOS
Molecular Weight: 283.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1
Standard InChI: InChI=1S/C17H17NOS/c20-17(18-10-12-19-13-11-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2
Standard InChI Key: UFOJHOBTUJFOEG-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Anandamide amidohydrolase 3465 Activities
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Monoglyceride lipase 1909 Activities
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TAR DNA-binding protein 43 40113 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Alpha trans-inducing protein (VP16) 945 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: 283.40 | Molecular Weight (Monoisotopic): 283.1031 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
| 2. Kapanda CN, Muccioli GG, Labar G, Draoui N, Lambert DM, Poupaert JH. (2009) Search for monoglyceride lipase inhibitors: synthesis and screening of arylthioamides derivatives, 18 (4): [10.1007/s00044-008-9123-2] |
Source
Source(2):