| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA403480
Max Phase: Preclinical
Molecular Formula: C12H12N2O6
Molecular Weight: 280.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C(=N\O)c1cccc(/C(=N/O)C(=O)OC)c1
Standard InChI: InChI=1S/C12H12N2O6/c1-19-11(15)9(13-17)7-4-3-5-8(6-7)10(14-18)12(16)20-2/h3-6,17-18H,1-2H3/b13-9-,14-10-
Standard InChI Key: QMNZMEJCQAJNNJ-FOIMCPNXSA-N
Associated Targets(Human)
HOGA1 Tbio Dihydrodipicolinate synthase-like, mitochondrial (14 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: 280.24 | Molecular Weight (Monoisotopic): 280.0695 | AlogP: 0.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.74 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 0.91 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.36 | Np Likeness Score: -0.01 |
References
| 1. Boughton BA, Dobson RC, Gerrard JA, Hutton CA.. (2008) Conformationally constrained diketopimelic acid analogues as inhibitors of dihydrodipicolinate synthase., 18 (2): [PMID:18077163] [10.1016/j.bmcl.2007.11.108] |
| 2. Boughton BA, Hor L, Gerrard JA, Hutton CA.. (2012) 1,3-Phenylene bis(ketoacid) derivatives as inhibitors of Escherichia coli dihydrodipicolinate synthase., 20 (7): [PMID:22386717] [10.1016/j.bmc.2012.01.045] |
Source
Source(1):