| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287571
Max Phase: Preclinical
Molecular Formula: C15H13N3O3
Molecular Weight: 283.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(COc2ccc([N+](=O)[O-])cc2)nc2ccccc21
Standard InChI: InChI=1S/C15H13N3O3/c1-17-14-5-3-2-4-13(14)16-15(17)10-21-12-8-6-11(7-9-12)18(19)20/h2-9H,10H2,1H3
Standard InChI Key: AQGQNYNLXYYROJ-UHFFFAOYSA-N
Associated Targets(non-human)
Fusarium solani 1274 Activities
Alternaria solani 773 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Botrytis cinerea 4183 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Colletotrichum gloeosporioides 560 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytospora 178 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 283.29 | Molecular Weight (Monoisotopic): 283.0957 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.83 |
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):