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ID: ALA1336152
Max Phase: Preclinical
Molecular Formula: C18H16N2
Molecular Weight: 260.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cc3c(nc2c1)N(c1ccccc1)CC3
Standard InChI: InChI=1S/C18H16N2/c1-13-7-8-14-12-15-9-10-20(16-5-3-2-4-6-16)18(15)19-17(14)11-13/h2-8,11-12H,9-10H2,1H3
Standard InChI Key: UTHHQDVOUROPMB-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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MAP kinase ERK2 25055 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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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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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Alpha-galactosidase A 5444 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Bcl-2-related protein A1 724 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 260.34 | Molecular Weight (Monoisotopic): 260.1313 | AlogP: 4.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.59 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):