| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA196558
Max Phase: Preclinical
Molecular Formula: C3H9N2O4P
Molecular Weight: 168.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(CCP(=O)(O)O)=N\O
Standard InChI: InChI=1S/C3H9N2O4P/c4-3(5-6)1-2-10(7,8)9/h6H,1-2H2,(H2,4,5)(H2,7,8,9)
Standard InChI Key: VBEDCDKQNZGBLL-UHFFFAOYSA-N
Associated Targets(non-human)
Triosephosphate isomerase 6 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: 168.09 | Molecular Weight (Monoisotopic): 168.0300 | AlogP: -0.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.14 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.61 | CX Basic pKa: 5.84 | CX LogP: -2.55 | CX LogD: -4.01 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.15 | Np Likeness Score: 0.02 |
References
| 1. Fonvielle M, Mariano S, Therisod M.. (2005) New inhibitors of rabbit muscle triose-phosphate isomerase., 15 (11): [PMID:15911278] [10.1016/j.bmcl.2005.03.061] |
Source
Source(1):