| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3885298
Max Phase: Preclinical
Molecular Formula: C23H28N4O3
Molecular Weight: 408.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3cc(C)ccc32)CC1
Standard InChI: InChI=1S/C23H28N4O3/c1-17-7-8-20-19(15-17)22(28)23(29)27(20)14-11-25-9-12-26(13-10-25)24-16-18-5-3-4-6-21(18)30-2/h3-8,15,24H,9-14,16H2,1-2H3
Standard InChI Key: RZVNLOYKWVDDTI-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
DNA gyrase subunit B 445 Activities
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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 |
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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: 408.50 | Molecular Weight (Monoisotopic): 408.2161 | AlogP: 1.86 | #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: 5.41 | CX LogP: 1.93 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -1.05 |
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):