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ID: ALA1351212
Max Phase: Preclinical
Molecular Formula: C8H7F6N3OS2
Molecular Weight: 339.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1
Standard InChI: InChI=1S/C8H7F6N3OS2/c1-2-19-6-17-16-5(20-6)15-4(18)3(7(9,10)11)8(12,13)14/h3H,2H2,1H3,(H,15,16,18)
Standard InChI Key: PKRWRSFYRRVPAV-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Bcl-2-related protein A1 724 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: Yes | 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: 339.29 | Molecular Weight (Monoisotopic): 338.9935 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.88 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.38 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -2.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):