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ID: ALA1538801
Max Phase: Preclinical
Molecular Formula: C16H13N3O
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\c1ccccc1)C(=O)n1nnc2ccccc21
Standard InChI: InChI=1S/C16H13N3O/c1-12(11-13-7-3-2-4-8-13)16(20)19-15-10-6-5-9-14(15)17-18-19/h2-11H,1H3/b12-11+
Standard InChI Key: HHJAWIYTXXKCQC-VAWYXSNFSA-N
Associated Targets(Human)
Thrombin 11687 Activities
Lysosomal alpha-glucosidase 35701 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Coagulation factor XII 1450 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Matriptase 677 Activities
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Kallikrein 14 94 Activities
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Kallikrein 7 657 Activities
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Kallikrein 5 307 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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: 263.30 | Molecular Weight (Monoisotopic): 263.1059 | AlogP: 3.18 | #Rotatable Bonds: 2 |
| 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: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
| 2. Tan X, Furio L, Reboud-Ravaux M, Villoutreix BO, Hovnanian A, El Amri C.. (2013) 1,2,4-Triazole derivatives as transient inactivators of kallikreins involved in skin diseases., 23 (16): [PMID:23849879] [10.1016/j.bmcl.2013.06.039] |
Source
Source(2):