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ID: ALA2287556
Max Phase: Preclinical
Molecular Formula: C10H13ClN2O
Molecular Weight: 212.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccccc1N(C)C(=O)CCl
Standard InChI: InChI=1S/C10H13ClN2O/c1-12-8-5-3-4-6-9(8)13(2)10(14)7-11/h3-6,12H,7H2,1-2H3
Standard InChI Key: KGVYNNNRGARFHT-UHFFFAOYSA-N
Associated Targets(non-human)
Fusarium solani 1274 Activities
Alternaria solani 773 Activities
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Botrytis cinerea 4183 Activities
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Colletotrichum gloeosporioides 560 Activities
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Cytospora 178 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: 212.68 | Molecular Weight (Monoisotopic): 212.0716 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 1.09 | CX LogD: 1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.78 | Np Likeness Score: -1.23 |
References
| 1. Bai YB, Zhang AL, Tang JJ, Gao JM.. (2013) Synthesis and antifungal activity of 2-chloromethyl-1H-benzimidazole derivatives against phytopathogenic fungi in vitro., 61 (11): [PMID:23419161] [10.1021/jf3053934] |
Source
Source(1):