| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA202237
Max Phase: Preclinical
Molecular Formula: C15H21N2O10PS
Molecular Weight: 452.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)P(=O)(O)CC(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C15H21N2O10PS/c1-10(28(24,25)8-12(15(20)21)5-6-14(18)19)16-29(26,27)9-11-3-2-4-13(7-11)17(22)23/h2-4,7,10,12,16H,5-6,8-9H2,1H3,(H,18,19)(H,20,21)(H,24,25)
Standard InChI Key: KFSXFOZAAIKWPM-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: 452.38 | Molecular Weight (Monoisotopic): 452.0655 | AlogP: 1.20 | #Rotatable Bonds: 12 |
| Polar Surface Area: 201.21 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.53 | CX Basic pKa: | CX LogP: -0.32 | CX LogD: -9.18 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: -0.65 |
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):