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ID: ALA3214308
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccccc1/C=N/NC(=O)Cc1ccccc1
Standard InChI: InChI=1S/C18H18N2O2/c1-2-12-22-17-11-7-6-10-16(17)14-19-20-18(21)13-15-8-4-3-5-9-15/h2-11,14H,1,12-13H2,(H,20,21)/b19-14+
Standard InChI Key: UBCVHXAHWAFNRI-XMHGGMMESA-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 acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 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: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 2.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 1.64 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):