| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1567110
Max Phase: Preclinical
Molecular Formula: C15H13FN2O
Molecular Weight: 256.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(COc2ccc(F)cc2)nc2ccccc21
Standard InChI: InChI=1S/C15H13FN2O/c1-18-14-5-3-2-4-13(14)17-15(18)10-19-12-8-6-11(16)7-9-12/h2-9H,10H2,1H3
Standard InChI Key: UELQPMYVOWTTFY-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Niemann-Pick C1 protein 18985 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATPase family AAA domain-containing protein 5 122566 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Breast cancer type 1 susceptibility protein 15908 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Luciferin 4-monooxygenase 66902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium solani 1274 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 256.28 | Molecular Weight (Monoisotopic): 256.1012 | AlogP: 3.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
| 2. 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(2):