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ID: ALA1533321
Max Phase: Preclinical
Molecular Formula: C18H22FN3O3
Molecular Weight: 347.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(C(C)(C)C)cc1C(=O)NCc1cc(F)cc2c1OCOC2
Standard InChI: InChI=1S/C18H22FN3O3/c1-18(2,3)15-7-14(22(4)21-15)17(23)20-8-11-5-13(19)6-12-9-24-10-25-16(11)12/h5-7H,8-10H2,1-4H3,(H,20,23)
Standard InChI Key: MCEIQQALINQHMV-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
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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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Galanin receptor 3 273 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 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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Plasmodium falciparum 966862 Activities
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INS1 2867 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: 347.39 | Molecular Weight (Monoisotopic): 347.1645 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.83 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):