| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4243541
Max Phase: Preclinical
Molecular Formula: C14H11FN2O
Molecular Weight: 242.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1
Standard InChI: InChI=1S/C14H11FN2O/c1-18-11-6-7-12-13(8-11)17-14(16-12)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,16,17)
Standard InChI Key: BXXMOPZRTKSYGA-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 242.25 | Molecular Weight (Monoisotopic): 242.0855 | AlogP: 3.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 5.63 | CX LogP: 3.27 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.37 |
References
| 1. Chaturvedi AK, Verma AK, Thakur JP, Roy S, Bhushan Tripathi S, Kumar BS, Khwaja S, Sachan NK, Sharma A, Chanda D, Shanker K, Saikia D, Negi AS.. (2018) A novel synthesis of 2-arylbenzimidazoles in molecular sieves-MeOH system and their antitubercular activity., 26 (15): [PMID:30097361] [10.1016/j.bmc.2018.07.049] |
Source
Source(1):