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ID: ALA1524807
Max Phase: Preclinical
Molecular Formula: C17H11Cl2N3O
Molecular Weight: 344.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C17H11Cl2N3O/c18-13-6-7-14(15(19)9-13)17(23)16(22-11-20-10-21-22)8-12-4-2-1-3-5-12/h1-11H/b16-8-
Standard InChI Key: ASQNXHPXQLGCKW-PXNMLYILSA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Hepatocyte nuclear factor 4-alpha 301 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Perilipin-1 234 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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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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Bacillus subtilis 32866 Activities
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Pseudomonas fluorescens 1630 Activities
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Erwinia amylovora 182 Activities
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Pectobacterium carotovorum 295 Activities
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Xanthomonas campestris 200 Activities
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Aspergillus fumigatus 16427 Activities
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Aspergillus versicolor 452 Activities
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Aspergillus ochraceus 560 Activities
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Aspergillus niger 16508 Activities
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Trichoderma viride 1263 Activities
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Talaromyces funiculosus 619 Activities
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Penicillium ochrochloron 549 Activities
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Penicillium cyclopium 95 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: 344.20 | Molecular Weight (Monoisotopic): 343.0279 | AlogP: 4.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
| 2. Stingaci E,Zveaghinteva M,Pogrebnoi S,Lupascu L,Valica V,Uncu L,Smetanscaia A,Drumea M,Petrou A,Ciric A,Glamoclija J,Sokovic M,Kravtsov V,Geronikaki A,Macaev F. (2020) New vinyl-1,2,4-triazole derivatives as antimicrobial agents: Synthesis, biological evaluation and molecular docking studies., 30 (17): [PMID:32738986] [10.1016/j.bmcl.2020.127368] |
Source
Source(2):