| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA381855
Max Phase: Preclinical
Molecular Formula: C15H22NO8PS
Molecular Weight: 407.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NS(=O)(=O)Cc1ccccc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C15H22NO8PS/c1-11(16-26(23,24)10-12-5-3-2-4-6-12)25(21,22)9-13(15(19)20)7-8-14(17)18/h2-6,11,13,16H,7-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)
Standard InChI Key: DBMZABAJAGFRIV-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: 407.38 | Molecular Weight (Monoisotopic): 407.0804 | AlogP: 1.29 | #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: -0.26 | CX LogD: -9.05 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -0.18 |
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):