ID: ALA307959
Chembl Id: CHEMBL307959
PubChem CID: 44310569
Max Phase: Preclinical
Molecular Formula: C19H22NNaO5
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](O)CCc3ccccc3)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C19H23NO5.Na/c1-19(2,3)15-14(18(23)24)20-16(22)13(17(20)25-15)12(21)10-9-11-7-5-4-6-8-11;/h4-8,12-13,17,21H,9-10H2,1-3H3,(H,23,24);/q;+1/p-1/t12-,13-,17+;/m0./s1
Standard InChI Key: IQEVCFYTZYLNSC-BMMKQCRMSA-M
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 345.40 | Molecular Weight (Monoisotopic): 345.1576 | AlogP: 2.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.10 | CX Basic pKa: ┄ | CX LogP: 2.15 | CX LogD: -0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 0.71 |
| 1. Wild H, Metzger K. (1993) Substituted 6-alkyloxapenems: potent -lactamase inhibitors: synthesis and biological characterization, 3 (11): [10.1016/S0960-894X(01)80926-4] |
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