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ID: ALA1736502
Max Phase: Preclinical
Molecular Formula: C16H24O4S
Molecular Weight: 312.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCSC1=CC(=O)C(OC)=C(OC)C1=O
Standard InChI: InChI=1S/C16H24O4S/c1-4-5-6-7-8-9-10-21-13-11-12(17)15(19-2)16(20-3)14(13)18/h11H,4-10H2,1-3H3
Standard InChI Key: HJWWFWFGMWCDJK-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 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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Glycoprotein hormones alpha chain 29278 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Vero 26788 Activities
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Acyl-CoA synthase 418 Activities
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Putative uncharacterized protein 6616 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: 312.43 | Molecular Weight (Monoisotopic): 312.1395 | AlogP: 3.62 | #Rotatable Bonds: 10 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: 0.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):