| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA254514
Max Phase: Preclinical
Molecular Formula: C10H8N2O6
Molecular Weight: 252.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C(=N\O)c1cccc(/C(=N/O)C(=O)O)c1
Standard InChI: InChI=1S/C10H8N2O6/c13-9(14)7(11-17)5-2-1-3-6(4-5)8(12-18)10(15)16/h1-4,17-18H,(H,13,14)(H,15,16)/b11-7-,12-8-
Standard InChI Key: VSHLFGVUEWCWBE-OXAWKVHCSA-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: 252.18 | Molecular Weight (Monoisotopic): 252.0382 | AlogP: 0.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 139.78 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.46 | CX Basic pKa: | CX LogP: 1.03 | CX LogD: -5.95 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.34 | Np Likeness Score: -0.11 |
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):