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ID: ALA1559825
Max Phase: Preclinical
Molecular Formula: C13H9F4NS
Molecular Weight: 287.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cc(F)c(F)c(SCCc2ccncc2)c1F
Standard InChI: InChI=1S/C13H9F4NS/c14-9-7-10(15)12(17)13(11(9)16)19-6-3-8-1-4-18-5-2-8/h1-2,4-5,7H,3,6H2
Standard InChI Key: CLVYSEXRXAITAV-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 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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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Aberrant vpr protein 14595 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: 287.28 | Molecular Weight (Monoisotopic): 287.0392 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):