| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189886
Max Phase: Preclinical
Molecular Formula: C21H16BrClN2
Molecular Weight: 411.73
Associated Items:
Representations
Canonical SMILES: CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccc(Br)cc1
Standard InChI: InChI=1S/C21H16BrClN2/c1-25-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-21(25)15-7-9-16(22)10-8-15/h2-13,21H,1H3
Standard InChI Key: XLJUCFNYZGHTSN-UHFFFAOYSA-N
Associated Targets(non-human)
Quinolone resistance protein norA 2171 Activities
Staphylococcus aureus 210822 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: | 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: 411.73 | Molecular Weight (Monoisotopic): 410.0185 | AlogP: 6.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 15.60 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.31 | CX LogP: 7.03 | CX LogD: 7.03 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.61 |
References
| 1. Deka B, Suri M, Sarma S, Devi MV, Bora A, Sen T, Dihingia A, Pahari P, Singh AK.. (2022) Potentiating the intracellular killing of Staphylococcus aureus by dihydroquinazoline analogues as NorA efflux pump inhibitor., 54 [PMID:34953341] [10.1016/j.bmc.2021.116580] |
Source
Source(1):