| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA200841
Max Phase: Preclinical
Molecular Formula: C13H18NO6P
Molecular Weight: 315.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)OCc1ccccc1)P(=O)(O)CCC(=O)O
Standard InChI: InChI=1S/C13H18NO6P/c1-10(21(18,19)8-7-12(15)16)14-13(17)20-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,17)(H,15,16)(H,18,19)
Standard InChI Key: CIKHLNZSHRJHDP-UHFFFAOYSA-N
Associated Targets(non-human)
UDP-N-acetylmuramoylalanine--D-glutamate ligase 81 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: 315.26 | Molecular Weight (Monoisotopic): 315.0872 | AlogP: 2.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.56 | CX Basic pKa: | CX LogP: 0.60 | CX LogD: -4.74 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: 0.01 |
References
| 1. Strancar K, Blanot D, Gobec S.. (2006) Design, synthesis and structure-activity relationships of new phosphinate inhibitors of MurD., 16 (2): [PMID:16271472] [10.1016/j.bmcl.2005.09.086] |
Source
Source(1):