| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1088461
Max Phase: Preclinical
Molecular Formula: C11H18N2O8
Molecular Weight: 306.27
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-Succinyl L,L-Diaminopimelic Acid
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(CCCCC(=O)O)(NC(CC(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C11H18N2O8/c12-11(10(20)21,4-2-1-3-7(14)15)13-6(9(18)19)5-8(16)17/h6,13H,1-5,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
Standard InChI Key: XALBHBRHKSYKPD-UHFFFAOYSA-N
Associated Targets(non-human)
Succinyl-diaminopimelate desuccinylase 42 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: 306.27 | Molecular Weight (Monoisotopic): 306.1063 | AlogP: -1.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 187.25 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.90 | CX Basic pKa: 8.94 | CX LogP: -3.44 | CX LogD: -10.98 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.20 | Np Likeness Score: 0.50 |
References
| 1. Gillner D, Armoush N, Holz RC, Becker DP.. (2009) Inhibitors of bacterial N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) and demonstration of in vitro antimicrobial activity., 19 (22): [PMID:19822427] [10.1016/j.bmcl.2009.09.077] |
Source
Source(1):