| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA8013
Max Phase: Preclinical
Molecular Formula: C5H9N2Na2O5P
Molecular Weight: 210.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(CP(=O)([O-])[O-])NCCC(=O)O.[Na+].[Na+]
Standard InChI: InChI=1S/C5H11N2O5P.2Na/c6-4(3-13(10,11)12)7-2-1-5(8)9;;/h1-3H2,(H2,6,7)(H,8,9)(H2,10,11,12);;/q;2*+1/p-2
Standard InChI Key: MVKVWRBTZBSAEB-UHFFFAOYSA-L
Associated Targets(Human)
Creatine kinase M 67 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: 210.13 | Molecular Weight (Monoisotopic): 210.0406 | AlogP: -0.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.71 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.52 | CX Basic pKa: 12.28 | CX LogP: -2.52 | CX LogD: -6.00 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.23 | Np Likeness Score: 0.17 |
References
| 1. Bergnes G, Kaddurah-Daouk R. (1997) Synthesis and creatine kinase inhibitory activity of non-hydrolyzable analogs of phosphocreatine, 7 (8): [10.1016/S0960-894X(97)00161-3] |
Source
Source(1):