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ID: ALA1372494
Max Phase: Preclinical
Molecular Formula: C14H16N2OS2
Molecular Weight: 292.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2ccc(-c3cccs3)s2)CC1
Standard InChI: InChI=1S/C14H16N2OS2/c1-15-6-8-16(9-7-15)14(17)13-5-4-12(19-13)11-3-2-10-18-11/h2-5,10H,6-9H2,1H3
Standard InChI Key: JRFKERTZTQWVKH-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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CAAX prenyl protease 2 349 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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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
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Mechanisms of Action
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Properties
| Molecular Weight: 292.43 | Molecular Weight (Monoisotopic): 292.0704 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.30 | CX LogP: 2.45 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):