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ID: ALA1408066
Max Phase: Preclinical
Molecular Formula: C16H15FN2O3
Molecular Weight: 302.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C16H15FN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10H,2H2,1H3,(H2,18,19,21)
Standard InChI Key: NVFZNTUOXHQSPO-UHFFFAOYSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Sentrin-specific protease 8 1687 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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Caspase-3 3632 Activities
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HEK293 82097 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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Properties
| Molecular Weight: 302.31 | Molecular Weight (Monoisotopic): 302.1067 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.24 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):