| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA370986
Max Phase: Preclinical
Molecular Formula: C20H27N2O10P
Molecular Weight: 486.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)[C@@H](C)NC(=O)Cc1ccc2c(c1)OCO2)P(=O)(O)CC(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C20H27N2O10P/c1-11(21-17(23)8-13-3-5-15-16(7-13)32-10-31-15)19(26)22-12(2)33(29,30)9-14(20(27)28)4-6-18(24)25/h3,5,7,11-12,14H,4,6,8-10H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)(H,29,30)/t11-,12?,14?/m1/s1
Standard InChI Key: SNROHQXUBSCZMZ-LKSINWNRSA-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: 486.41 | Molecular Weight (Monoisotopic): 486.1403 | AlogP: 0.76 | #Rotatable Bonds: 12 |
| Polar Surface Area: 188.56 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.55 | CX Basic pKa: | CX LogP: -0.71 | CX LogD: -9.00 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.09 |
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):