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ID: ALA1613150
Max Phase: Preclinical
Molecular Formula: C17H20F3N3O
Molecular Weight: 339.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2nc(C(F)(F)F)nc(N3CC(C)OC(C)C3)c2c1
Standard InChI: InChI=1S/C17H20F3N3O/c1-9-5-10(2)14-13(6-9)15(22-16(21-14)17(18,19)20)23-7-11(3)24-12(4)8-23/h5-6,11-12H,7-8H2,1-4H3
Standard InChI Key: PBEOFIDUOHTEBE-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 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: 339.36 | Molecular Weight (Monoisotopic): 339.1558 | AlogP: 3.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):