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ID: ALA1559926
Max Phase: Preclinical
Molecular Formula: C23H27FN2O2
Molecular Weight: 382.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(OCCCF)cc1)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C23H27FN2O2/c24-13-4-18-28-22-10-7-20(8-11-22)9-12-23(27)26-16-14-25(15-17-26)19-21-5-2-1-3-6-21/h1-3,5-12H,4,13-19H2/b12-9+
Standard InChI Key: SWRJCXLJNMIGJO-FMIVXFBMSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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HEK293 82097 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Beta-galactosidase 1278 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: 382.48 | Molecular Weight (Monoisotopic): 382.2057 | AlogP: 3.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.09 | CX LogP: 3.45 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):