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ID: ALA1580446
Max Phase: Preclinical
Molecular Formula: C10H10N4O2
Molecular Weight: 218.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)n2cnnc2N)cc1
Standard InChI: InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
Standard InChI Key: GEWIUKZEFCKWDD-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Cathepsin L 3852 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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Coagulation factor XII 1450 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Kallikrein 14 94 Activities
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Matriptase 677 Activities
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Kallikrein 5 307 Activities
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Kallikrein 7 657 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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M18 aspartyl aminopeptidase 242 Activities
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Plasmodium falciparum 966862 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: 218.22 | Molecular Weight (Monoisotopic): 218.0804 | AlogP: 0.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -1.28 |
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):