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ID: ALA1407891
Max Phase: Preclinical
Molecular Formula: C19H24N2O3S
Molecular Weight: 360.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)S(C)(=O)=O
Standard InChI: InChI=1S/C19H24N2O3S/c1-19(2,3)15-11-9-14(10-12-15)18(22)20-16-7-6-8-17(13-16)21(4)25(5,23)24/h6-13H,1-5H3,(H,20,22)
Standard InChI Key: HGXPPJJWNPZCMM-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Ras-related protein Rab-9A 22488 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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MAP kinase ERK2 25055 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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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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A549 127892 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 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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BHK-21 725 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 360.48 | Molecular Weight (Monoisotopic): 360.1508 | AlogP: 3.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):