| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4227441
Max Phase: Preclinical
Molecular Formula: C22H29N3O5
Molecular Weight: 415.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O
Standard InChI: InChI=1S/C22H29N3O5/c1-6-29-20(27)17-18(15-9-7-8-10-16(15)23(5)19(17)26)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h7-10H,6,11-14H2,1-5H3
Standard InChI Key: AQABULNBDKGZLO-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Dehydrosqualene synthase 89 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: 415.49 | Molecular Weight (Monoisotopic): 415.2107 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -0.91 |
References
| 1. Banu S, Bollu R, Naseema M, Gomedhika PM, Nagarapu L, Sirisha K, Kumar CG, Gundasw SK.. (2018) A novel templates of piperazinyl-1,2-dihydroquinoline-3-carboxylates: Synthesis, anti-microbial evaluation and molecular docking studies., 28 (7): [PMID:29534925] [10.1016/j.bmcl.2018.03.007] |
Source
Source(1):