| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4541212
Max Phase: Preclinical
Molecular Formula: C22H27NO5
Molecular Weight: 385.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)CC1(CNC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CCCCC1
Standard InChI: InChI=1S/C22H27NO5/c1-26-21(25)14-22(11-5-2-6-12-22)15-23-20(24)8-4-3-7-17-9-10-18-19(13-17)28-16-27-18/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3,(H,23,24)/b7-3+,8-4+
Standard InChI Key: FGGQUGAKQIZUEC-FCXRPNKRSA-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: Unknown | 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: 385.46 | Molecular Weight (Monoisotopic): 385.1889 | AlogP: 3.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.86 | 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: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: 0.42 |
References
| 1. Wani NA, Singh S, Farooq S, Shankar S, Koul S, Khan IA, Rai R.. (2016) Amino acid amides of piperic acid (PA) and 4-ethylpiperic acid (EPA) as NorA efflux pump inhibitors of Staphylococcus aureus., 26 (17): [PMID:27503686] [10.1016/j.bmcl.2016.07.062] |
Source
Source(1):