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ID: ALA4115687
Max Phase: Preclinical
Molecular Formula: C23H25NO7
Molecular Weight: 427.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCOC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12
Standard InChI: InChI=1S/C23H25NO7/c1-23(2,3)22(28)30-14-29-21(27)19-20(31-18-12-17(26)24(18)19)16(13-25)11-7-10-15-8-5-4-6-9-15/h4-10,13,18-19H,11-12,14H2,1-3H3/b10-7+,20-16+/t18-,19?/m1/s1
Standard InChI Key: XQZUNXLRBIFXDD-GXSNISDASA-N
Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
Beta-lactamase SHV-1 99 Activities
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Bacterial beta-lactamase TEM 177 Activities
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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: 427.45 | Molecular Weight (Monoisotopic): 427.1631 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| 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: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: 0.83 |
References
| 1. (2015) Substituted clavulanic acid, |
Source
Source(1):