| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA8264
Max Phase: Preclinical
Molecular Formula: C4H8N3Na2O5P
Molecular Weight: 211.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(NCCC(=O)O)NP(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C4H10N3O5P.2Na/c5-4(7-13(10,11)12)6-2-1-3(8)9;;/h1-2H2,(H,8,9)(H5,5,6,7,10,11,12);;/q;2*+1/p-2
Standard InChI Key: KSIGSIRHGKBTPE-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: 211.11 | Molecular Weight (Monoisotopic): 211.0358 | AlogP: -1.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 142.74 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.04 | CX Basic pKa: 13.74 | CX LogP: -2.27 | CX LogD: -7.85 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.19 | Np Likeness Score: 0.67 |
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):