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ID: ALA4114818
Max Phase: Preclinical
Molecular Formula: C24H21NO6
Molecular Weight: 419.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C(C/C=C/c1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C24H21NO6/c26-19-14-20-25(19)21(24(29)30-15-17-10-5-2-6-11-17)22(31-20)18(23(27)28)13-7-12-16-8-3-1-4-9-16/h1-12,20-21H,13-15H2,(H,27,28)/b12-7+,22-18+/t20-,21?/m1/s1
Standard InChI Key: FVJOWYDVEXFNKI-FWHGTPTCSA-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: 419.43 | Molecular Weight (Monoisotopic): 419.1369 | AlogP: 3.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.14 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.24 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: 0.67 |
References
| 1. (2015) Substituted clavulanic acid, |
Source
Source(1):