| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA254305
Max Phase: Preclinical
Molecular Formula: C12H16N2O4
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(N)c1cccc(C(N)C(=O)OC)c1
Standard InChI: InChI=1S/C12H16N2O4/c1-17-11(15)9(13)7-4-3-5-8(6-7)10(14)12(16)18-2/h3-6,9-10H,13-14H2,1-2H3
Standard InChI Key: YIFFRNCIYTUYAQ-UHFFFAOYSA-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: 252.27 | Molecular Weight (Monoisotopic): 252.1110 | AlogP: 0.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.75 | CX LogP: -0.10 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: 0.07 |
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] |
Source
Source(1):