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ID: ALA3213913
Max Phase: Preclinical
Molecular Formula: C17H16BrClN2O
Molecular Weight: 379.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1/C(=N/c1cccc(Br)c1)N1CCOCC1
Standard InChI: InChI=1S/C17H16BrClN2O/c18-13-4-3-5-14(12-13)20-17(21-8-10-22-11-9-21)15-6-1-2-7-16(15)19/h1-7,12H,8-11H2/b20-17-
Standard InChI Key: QESGNZQQXHOVHR-JZJYNLBNSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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Chromobox protein homolog 1 92434 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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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 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: 379.69 | Molecular Weight (Monoisotopic): 378.0135 | AlogP: 4.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.83 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 4.64 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):