| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3885446
Max Phase: Preclinical
Molecular Formula: C22H26N4O3
Molecular Weight: 394.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2)CC1
Standard InChI: InChI=1S/C22H26N4O3/c1-29-18-7-8-20-19(15-18)21(27)22(28)26(20)14-11-24-9-12-25(13-10-24)23-16-17-5-3-2-4-6-17/h2-8,15,23H,9-14,16H2,1H3
Standard InChI Key: DDUOAWVMNNLZMV-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
DNA gyrase subunit B 445 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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 |
|---|
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: 394.48 | Molecular Weight (Monoisotopic): 394.2005 | AlogP: 1.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.57 | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -0.93 |
References
| 1. Chaudhari K, Surana S, Jain P, Patel HM.. (2016) Mycobacterium Tuberculosis (MTB) GyrB inhibitors: An attractive approach for developing novel drugs against TB., 124 [PMID:27569197] [10.1016/j.ejmech.2016.08.034] |
Source
Source(1):