| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1626995
Max Phase: Preclinical
Molecular Formula: C19H22N3NaO5
Molecular Weight: 373.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CNC(=O)[C@H](N)c3ccccc3)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C19H23N3O5.Na/c1-19(2,3)14-13(18(25)26)22-16(24)11(17(22)27-14)9-21-15(23)12(20)10-7-5-4-6-8-10;/h4-8,11-12,17H,9,20H2,1-3H3,(H,21,23)(H,25,26);/q;+1/p-1/t11-,12+,17+;/m0./s1
Standard InChI Key: QTSYONLPNRWHOB-UXZLUANNSA-M
Associated Targets(non-human)
blaZ Beta-lactamase (285 Activities)
Beta-lactamase (42 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: 373.41 | Molecular Weight (Monoisotopic): 373.1638 | AlogP: 0.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.96 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: 7.53 | CX LogP: -1.91 | CX LogD: -2.12 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 0.28 |
References
| 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] |
Source
Source(1):