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ID: ALA4237298
Max Phase: Preclinical
Molecular Formula: C23H18N2O5
Molecular Weight: 402.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C23H18N2O5/c1-26-16-4-5-18-17(10-16)24-23(15-3-7-20-22(9-15)30-13-28-20)25(18)11-14-2-6-19-21(8-14)29-12-27-19/h2-10H,11-13H2,1H3
Standard InChI Key: WKZRCXZKIMKIMG-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
Mycobacterium tuberculosis 203094 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: 402.41 | Molecular Weight (Monoisotopic): 402.1216 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.16 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.84 |
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):