ID: ALA175096
Chembl Id: CHEMBL175096
PubChem CID: 44385982
Max Phase: Preclinical
Molecular Formula: C13H16NNaO4
Molecular Weight: 251.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCCCC3[C@@H]12.[Na+]
Standard InChI: InChI=1S/C13H17NO4.Na/c1-6(15)9-10-7-4-2-3-5-8(7)11(13(17)18)14(10)12(9)16;/h6-7,9-10,15H,2-5H2,1H3,(H,17,18);/q;+1/p-1/t6-,7?,9-,10+;/m1./s1
Standard InChI Key: FHHAVNAFQUMYML-CBQCFSGZSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 251.28 | Molecular Weight (Monoisotopic): 251.1158 | AlogP: 0.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.91 | CX Basic pKa: ┄ | CX LogP: 0.04 | CX LogD: -3.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: 0.83 |
| 1. Copar A, Prevec T, Anzic B, Mesar T, Selic L, Vilar M, Solmajer T.. (2002) Design, synthesis and bioactivity evaluation of tribactam beta lactamase inhibitors., 12 (6): [PMID:11959006] [10.1016/s0960-894x(02)00061-6] |
Source(1):
