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ID: ALA1415058
Max Phase: Preclinical
Molecular Formula: C16H16FN5O3S2
Molecular Weight: 409.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(Nc2ccccc2F)s1)NC(=O)CN1CCCC1=O
Standard InChI: InChI=1S/C16H16FN5O3S2/c17-10-4-1-2-5-11(10)18-15-20-21-16(27-15)26-9-13(24)19-12(23)8-22-7-3-6-14(22)25/h1-2,4-5H,3,6-9H2,(H,18,20)(H,19,23,24)
Standard InChI Key: ZXZCZYHZPHTTDT-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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CTDSP1 Tchem Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (1031 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
pfk 6-phospho-1-fructokinase (7870 Activities)
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Plasmodium falciparum (966862 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 409.47 | Molecular Weight (Monoisotopic): 409.0679 | AlogP: 1.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.39 | CX Basic pKa: | CX LogP: 1.02 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -2.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):