ID: ALA5290157
Chembl Id: CHEMBL5290157
Max Phase: Preclinical
Molecular Formula: C13H12Na2O7
Molecular Weight: 282.25
Associated Items:
Canonical SMILES: O=C([O-])CC(O)(CC(=O)OCc1ccccc1)C(=O)[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C13H14O7.2Na/c14-10(15)6-13(19,12(17)18)7-11(16)20-8-9-4-2-1-3-5-9;;/h1-5,19H,6-8H2,(H,14,15)(H,17,18);;/q;2*+1/p-2
Standard InChI Key: POPQCIKYWIPBLS-UHFFFAOYSA-L
| 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: | 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: 282.25 | Molecular Weight (Monoisotopic): 282.0740 | AlogP: 0.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.13 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.39 | CX Basic pKa: ┄ | CX LogP: 0.55 | CX LogD: -5.09 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: 0.75 |
| 1. Yamaguchi Y, Kato K, Ichimaru Y, Jin W, Sakai M, Abe M, Wachino JI, Arakawa Y, Miyagi Y, Imai M, Fukuishi N, Yamagata Y, Otsuka M, Fujita M, Kurosaki H.. (2021) Crystal Structures of Metallo-β-Lactamase (IMP-1) and Its D120E Mutant in Complexes with Citrate and the Inhibitory Effect of the Benzyl Group in Citrate Monobenzyl Ester., 64 (14.0): [PMID:34242022] [10.1021/acs.jmedchem.1c00308] |
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