| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA200911
Max Phase: Preclinical
Molecular Formula: C16H21F3NO8PS
Molecular Weight: 475.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C16H21F3NO8PS/c1-10(29(25,26)8-12(15(23)24)4-7-14(21)22)20-30(27,28)9-11-2-5-13(6-3-11)16(17,18)19/h2-3,5-6,10,12,20H,4,7-9H2,1H3,(H,21,22)(H,23,24)(H,25,26)
Standard InChI Key: NDCNLSJUBLRDIM-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: 475.38 | Molecular Weight (Monoisotopic): 475.0678 | AlogP: 2.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 158.07 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.53 | CX Basic pKa: | CX LogP: 0.62 | CX LogD: -8.19 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.46 |
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):