| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA200261
Max Phase: Preclinical
Molecular Formula: C16H22NO8P
Molecular Weight: 387.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C16H22NO8P/c1-11(17-16(22)25-9-12-5-3-2-4-6-12)26(23,24)10-13(15(20)21)7-8-14(18)19/h2-6,11,13H,7-10H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)
Standard InChI Key: PBRHWMMNEISHGS-UHFFFAOYSA-N
Associated Targets(non-human)
UDP-N-acetylmuramoylalanine--D-glutamate ligase 81 Activities
UDP-N-acetylmuramoylalanine--D-glutamate ligase 1 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 387.33 | Molecular Weight (Monoisotopic): 387.1083 | AlogP: 2.09 | #Rotatable Bonds: 10 |
| Polar Surface Area: 150.23 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.55 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: -7.75 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 0.25 |
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):