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ID: ALA166127
Max Phase: Preclinical
Molecular Formula: C12H8ClN3
Molecular Weight: 229.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2nc(-c3ccccn3)[nH]c2c1
Standard InChI: InChI=1S/C12H8ClN3/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)
Standard InChI Key: AIASBFLKLNIZOK-UHFFFAOYSA-N
Associated Targets(Human)
Methionine aminopeptidase 1 614 Activities
Methionine aminopeptidase 2 1512 Activities
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Core-binding factor subunit beta 36 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Methionine aminopeptidase 444 Activities
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Panonychus citri 24 Activities
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Oryza sativa 2923 Activities
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Cyperus compressus 19 Activities
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Echinochloa crus-galli 3685 Activities
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Chenopodium album 769 Activities
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Amaranthus viridis 153 Activities
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Persicaria hydropiper 38 Activities
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Eleusine indica 140 Activities
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Fusarium fujikuroi 210 Activities
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Xanthomonas axonopodis 50 Activities
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Pseudoperonospora cubensis 1623 Activities
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Botrytis cinerea 4183 Activities
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Pyricularia oryzae 1832 Activities
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Bacillus subtilis 32866 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Mycobacterium 258 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: 229.67 | Molecular Weight (Monoisotopic): 229.0407 | AlogP: 3.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 2.20 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -1.81 |
References
| 1. Tsukamoto G, Yoshino K, Kohno T, Ohtaka H, Kagaya H, Ito K.. (1980) Synthesis and antiinflammatory activity of some 2-(substituted-pyridinyl)benzimidazoles., 23 (7): [PMID:6772786] [10.1021/jm00181a007] |
| 2. Schiffmann R, Neugebauer A, Klein CD.. (2006) Metal-mediated inhibition of Escherichia coli methionine aminopeptidase: structure-activity relationships and development of a novel scoring function for metal-ligand interactions., 49 (2): [PMID:16420038] [10.1021/jm050476z] |
| 3. Altmeyer MA, Marschner A, Schiffmann R, Klein CD.. (2010) Subtype-selectivity of metal-dependent methionine aminopeptidase inhibitors., 20 (14): [PMID:20621724] [10.1016/j.bmcl.2010.05.093] |
| 4. HISANO T, ICHIKAWA M, TSUMOTO K, TASAKI M. (1992) Synthesis of benzoxazoles, benzothiazoles and benzimidazoles and evaluation of their antifungal, insecticidal and herbicidal activities., 30 (8): [10.1248/cpb.30.2996] |
| 5. (2014) Inhibitors of inv(16) leukemia, |
Source
Source(2):