| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA202138
Max Phase: Preclinical
Molecular Formula: C15H18NO7P
Molecular Weight: 355.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)/C=C/c1ccc2c(c1)OCO2)P(=O)(O)CCC(=O)O
Standard InChI: InChI=1S/C15H18NO7P/c1-10(24(20,21)7-6-15(18)19)16-14(17)5-3-11-2-4-12-13(8-11)23-9-22-12/h2-5,8,10H,6-7,9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/b5-3+
Standard InChI Key: UPIBQRZIIAQSGB-HWKANZROSA-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: 355.28 | Molecular Weight (Monoisotopic): 355.0821 | AlogP: 1.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.16 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.56 | CX Basic pKa: | CX LogP: 0.24 | CX LogD: -4.97 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: 0.34 |
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):