| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA71598
Max Phase: Preclinical
Molecular Formula: C14H17N4NaO5
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc([C@H](O)[C@H]2C(=O)N3C(C(=O)[O-])=C(C(C)(C)C)O[C@@H]23)nn1.[Na+]
Standard InChI: InChI=1S/C14H18N4O5.Na/c1-14(2,3)10-8(13(21)22)18-11(20)7(12(18)23-10)9(19)6-5-17(4)16-15-6;/h5,7,9,12,19H,1-4H3,(H,21,22);/q;+1/p-1/t7-,9-,12-;/m0./s1
Standard InChI Key: DHISLSCRTLKEKY-QXQJMKDKSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 322.32 | Molecular Weight (Monoisotopic): 322.1277 | AlogP: 0.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.78 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: | CX LogP: -0.30 | CX LogD: -3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.08 |
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):