| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3234725
Max Phase: Preclinical
Molecular Formula: C26H19N5
Molecular Weight: 401.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3c4ccccc4c4ccccc43)cc2)c1
Standard InChI: InChI=1S/C26H19N5/c1-2-10-23(26-27-29-30-28-26)20(7-1)19-15-13-18(14-16-19)17-31-24-11-5-3-8-21(24)22-9-4-6-12-25(22)31/h1-16H,17H2,(H,27,28,29,30)
Standard InChI Key: BSSVNJGGIQWAGT-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase type II 170 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: 401.47 | Molecular Weight (Monoisotopic): 401.1640 | AlogP: 5.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.39 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 4.37 |
| Aromatic Rings: 6 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -0.94 |
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):