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ID: ALA1488723
Max Phase: Preclinical
Molecular Formula: C17H16N2O
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(O)c(-c2cc(-c3ccccc3C)[nH]n2)c1
Standard InChI: InChI=1S/C17H16N2O/c1-11-7-8-17(20)14(9-11)16-10-15(18-19-16)13-6-4-3-5-12(13)2/h3-10,20H,1-2H3,(H,18,19)
Standard InChI Key: ZLYRBPNNXMKKGJ-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Arachidonate 15-lipoxygenase 7108 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Cyclooxygenase-2 13999 Activities
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Arachidonate 5-lipoxygenase 6568 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Anthrax lethal factor 7585 Activities
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HSP40, subfamily A, putative 505 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Aberrant vpr protein 14595 Activities
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Arachidonate 15-lipoxygenase 53 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: 264.33 | Molecular Weight (Monoisotopic): 264.1263 | AlogP: 4.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 2.24 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
| 2. Armstrong MM, Freedman CJ, Jung JE, Zheng Y, Kalyanaraman C, Jacobson MP, Simeonov A, Maloney DJ, van Leyen K, Jadhav A, Holman TR.. (2016) A potent and selective inhibitor targeting human and murine 12/15-LOX., 24 (6): [PMID:26899595] [10.1016/j.bmc.2016.01.042] |
Source
Source(2):