| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114790
Max Phase: Preclinical
Molecular Formula: C21H21NO7
Molecular Weight: 399.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC/C=C/C/C(C=O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C21H21NO7/c1-14(24)27-10-6-5-9-16(12-23)20-19(22-17(25)11-18(22)29-20)21(26)28-13-15-7-3-2-4-8-15/h2-8,12,18-19H,9-11,13H2,1H3/b6-5+,20-16+/t18-,19?/m1/s1
Standard InChI Key: OUNQKFHIKDLFII-JWTJEGOJSA-N
Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
Bacterial beta-lactamase TEM 177 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: 399.40 | Molecular Weight (Monoisotopic): 399.1318 | AlogP: 1.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.21 | 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: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.22 | Np Likeness Score: 0.93 |
References
| 1. (2015) Substituted clavulanic acid, |
Source
Source(1):