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ID: ALA488140
Max Phase: Preclinical
Molecular Formula: C18H15NO2
Molecular Weight: 277.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
Standard InChI: InChI=1S/C18H15NO2/c1-21-16-6-2-4-13(12-16)8-10-15-11-9-14-5-3-7-17(20)18(14)19-15/h2-12,20H,1H3/b10-8+
Standard InChI Key: SADQNNIVDUABSE-CSKARUKUSA-N
Associated Targets(Human)
Endothelin-converting enzyme 2 7 Activities
microRNA 21 64692 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Type-1 angiotensin II receptor 5176 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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HEK293 82097 Activities
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DNA polymerase iota 116820 Activities
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Heat shock protein HSP 90-alpha 4115 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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LXR-beta 3841 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Beta-galactosidase 1278 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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HSP90 947 Activities
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Mycobacterium tuberculosis 203094 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: 277.32 | Molecular Weight (Monoisotopic): 277.1103 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 4.28 | CX LogP: 4.24 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.34 |
References
| 1. Gagnidze K, Sachchidanand, Rozenfeld R, Mezei M, Zhou MM, Devi LA.. (2008) Homology modeling and site-directed mutagenesis to identify selective inhibitors of endothelin-converting enzyme-2., 51 (12): [PMID:18507370] [10.1021/jm7015478] |
| 2. PubChem BioAssay data set, |
| 3. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S.. (2021) Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives., 64 (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318] |
Source
Source(2):