| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3885407
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O2
Molecular Weight: 398.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)N(CCN2CCN(NCc3ccccc3)CC2)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C21H23ClN4O2/c22-17-6-7-19-18(14-17)20(27)21(28)26(19)13-10-24-8-11-25(12-9-24)23-15-16-4-2-1-3-5-16/h1-7,14,23H,8-13,15H2
Standard InChI Key: ZPNVHHOZIAWMMO-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 |
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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: 398.89 | Molecular Weight (Monoisotopic): 398.1510 | AlogP: 2.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.55 | CX LogP: 2.18 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.18 |
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):