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ID: ALA1420175
Max Phase: Preclinical
Molecular Formula: C16H8F4N6S
Molecular Weight: 392.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1
Standard InChI: InChI=1S/C16H8F4N6S/c17-9-3-5-10(6-4-9)26-15(23-24-25-26)11-8-21-14(12-2-1-7-27-12)22-13(11)16(18,19)20/h1-8H
Standard InChI Key: MVHXEQFYJFVGQN-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-5 1593 Activities
microRNA 21 64692 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Neurotensin receptor 1 1525 Activities
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X-box-binding protein 1 1001 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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COUP transcription factor 2 234 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Alpha trans-inducing protein (VP16) 945 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: 392.34 | Molecular Weight (Monoisotopic): 392.0467 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -2.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):