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ID: ALA1460456
Max Phase: Preclinical
Molecular Formula: C19H18N2O2
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1
Standard InChI: InChI=1S/C19H18N2O2/c1-23-16-9-6-14(7-10-16)12-13-20-19(22)18-11-8-15-4-2-3-5-17(15)21-18/h2-11H,12-13H2,1H3,(H,20,22)
Standard InChI Key: KAZLNAHNTCGWPQ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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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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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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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NCI-H1155 207 Activities
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NCI-H2122 340 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 306.37 | Molecular Weight (Monoisotopic): 306.1368 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.53 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
| 2. Winterton SE, Capota E, Wang X, Chen H, Mallipeddi PL, Williams NS, Posner BA, Nijhawan D, Ready JM.. (2018) Discovery of Cytochrome P450 4F11 Activated Inhibitors of Stearoyl Coenzyme A Desaturase., 61 (12): [PMID:29869888] [10.1021/acs.jmedchem.8b00052] |
Source
Source(2):