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ID: ALA1333151
Max Phase: Preclinical
Molecular Formula: C17H10F4N4O2S
Molecular Weight: 410.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1ccc(F)cc1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1
Standard InChI: InChI=1S/C17H10F4N4O2S/c18-10-5-3-9(4-6-10)14(26)24-16(27)25-15-22-11(12-2-1-7-28-12)8-13(23-15)17(19,20)21/h1-8H,(H2,22,23,24,25,26,27)
Standard InChI Key: VLTFUABQWJQXOS-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 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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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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mRNA interferase MazF 968 Activities
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Plasmodium falciparum 966862 Activities
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MEF 1005 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: 410.35 | Molecular Weight (Monoisotopic): 410.0461 | AlogP: 4.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.81 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -2.26 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):