| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4239753
Max Phase: Preclinical
Molecular Formula: C22H16N2O4
Molecular Weight: 372.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C22H16N2O4/c1-2-4-17-16(3-1)23-22(15-6-8-19-21(10-15)28-13-26-19)24(17)11-14-5-7-18-20(9-14)27-12-25-18/h1-10H,11-13H2
Standard InChI Key: ZALVNSXRQJNDKF-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
Mycobacterium tuberculosis 203094 Activities
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Plasmodium falciparum 966862 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: 372.38 | Molecular Weight (Monoisotopic): 372.1110 | AlogP: 4.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.71 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.90 |
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] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):