| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4758313
Max Phase: Preclinical
Molecular Formula: C11H19N3O7
Molecular Weight: 305.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@@H](N)CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C11H19N3O7/c1-5(15)6(12)3-13-8(11(20)21)4-14-7(10(18)19)2-9(16)17/h6-8,13-14H,2-4,12H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t6-,7-,8-/m0/s1
Standard InChI Key: HERDOGZHIJKEBV-FXQIFTODSA-N
Associated Targets(non-human)
Beta-lactamase NDM-1 246 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 305.29 | Molecular Weight (Monoisotopic): 305.1223 | AlogP: -2.54 | #Rotatable Bonds: 11 |
| Polar Surface Area: 179.05 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.43 | CX Basic pKa: 9.55 | CX LogP: -7.41 | CX LogD: -10.01 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.24 | Np Likeness Score: 0.44 |
References
| 1. Jin WB,Xu C,Cheng Q,Qi XL,Gao W,Zheng Z,Chan EWC,Leung YC,Chan TH,Wong KY,Chen S,Chan KF. (2018) Investigation of synergistic antimicrobial effects of the drug combinations of meropenem and 1,2-benzisoselenazol-3(2H)-one derivatives on carbapenem-resistant Enterobacteriaceae producing NDM-1., 155 [PMID:29894943] [10.1016/j.ejmech.2018.06.007] |
Source
Source(1):