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ID: ALA1333071
Max Phase: Preclinical
Molecular Formula: C15H11F3N4O
Molecular Weight: 320.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccnc2)n1
Standard InChI: InChI=1S/C15H11F3N4O/c16-15(17,18)13-7-11(12-4-2-6-23-12)21-14(22-13)20-9-10-3-1-5-19-8-10/h1-8H,9H2,(H,20,21,22)
Standard InChI Key: RXTRJDSQWVCBET-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 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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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 320.27 | Molecular Weight (Monoisotopic): 320.0885 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 3.07 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):