| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA495198
Max Phase: Preclinical
Molecular Formula: C18H17N2NaO7S
Molecular Weight: 406.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N(O)C(=O)Cc3ccccc3)[C@H]2SC1.[Na+]
Standard InChI: InChI=1S/C18H18N2O7S.Na/c1-10(21)27-8-12-9-28-17-15(16(23)19(17)14(12)18(24)25)20(26)13(22)7-11-5-3-2-4-6-11;/h2-6,15,17,26H,7-9H2,1H3,(H,24,25);/q;+1/p-1/t15-,17-;/m1./s1
Standard InChI Key: AVFGZIUTQRTBEJ-SSPJITILSA-M
Associated Targets(non-human)
Beta-lactamase 730 Activities
Beta-lactamase TEM 67 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 406.42 | Molecular Weight (Monoisotopic): 406.0835 | AlogP: 0.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.45 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 0.10 | CX LogD: -3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: 0.14 |
References
| 1. Ganta SR, Perumal S, Pagadala SR, Samuelsen O, Spencer J, Pratt RF, Buynak JD.. (2009) Approaches to the simultaneous inactivation of metallo- and serine-beta-lactamases., 19 (6): [PMID:19243936] [10.1016/j.bmcl.2009.02.018] |
Source
Source(1):