| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA193857
Max Phase: Preclinical
Molecular Formula: C3H9N2O4P
Molecular Weight: 168.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NNC(=O)CCP(=O)(O)O
Standard InChI: InChI=1S/C3H9N2O4P/c4-5-3(6)1-2-10(7,8)9/h1-2,4H2,(H,5,6)(H2,7,8,9)
Standard InChI Key: GVGOZVUTXDMHRB-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: -1.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.79 | CX Basic pKa: 3.29 | CX LogP: -3.68 | CX LogD: -4.78 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.18 | Np Likeness Score: -0.42 |
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):