| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3234717
Max Phase: Preclinical
Molecular Formula: C21H19N3O7S
Molecular Weight: 457.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(SCC(NC(C)=O)C(=O)OC)cc2nc3c(C(=O)O)cccc3nc12
Standard InChI: InChI=1S/C21H19N3O7S/c1-10(25)22-16(21(29)31-3)9-32-11-7-13(20(28)30-2)18-15(8-11)24-17-12(19(26)27)5-4-6-14(17)23-18/h4-8,16H,9H2,1-3H3,(H,22,25)(H,26,27)
Standard InChI Key: BQDKNOQTQLIJIX-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase L1 242 Activities
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: 457.46 | Molecular Weight (Monoisotopic): 457.0944 | AlogP: 2.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.78 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.65 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: -1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.32 |
References
| 1. McGeary RP, Schenk G, Guddat LW.. (2014) The applications of binuclear metallohydrolases in medicine: recent advances in the design and development of novel drug leads for purple acid phosphatases, metallo-β-lactamases and arginases., 76 [PMID:24583353] [10.1016/j.ejmech.2014.02.008] |
Source
Source(1):