| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762810
Max Phase: Preclinical
Molecular Formula: C14H10N6O
Molecular Weight: 278.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1=C(N)Nc2n[nH]cc2C12C(=O)Nc1ccccc12
Standard InChI: InChI=1S/C14H10N6O/c15-5-8-11(16)19-12-9(6-17-20-12)14(8)7-3-1-2-4-10(7)18-13(14)21/h1-4,6H,16H2,(H,18,21)(H2,17,19,20)
Standard InChI Key: CXLJUIBFDQBJFB-UHFFFAOYSA-N
Associated Targets(Human)
5'-nucleotidase 622 Activities
Associated Targets(non-human)
5'-nucleotidase 305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 278.27 | Molecular Weight (Monoisotopic): 278.0916 | AlogP: 0.77 | #Rotatable Bonds: 0 |
| Polar Surface Area: 119.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 2.80 | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.65 |
References
| 1. Ashraf A,Shafiq Z,Khan Jadoon MS,Tahir MN,Pelletier J,Sevigny J,Yaqub M,Iqbal J. (2020) Synthesis, Characterization, and In Silico Studies of Novel Spirooxindole Derivatives as Ecto-5'-Nucleotidase Inhibitors., 11 (12): [PMID:33335662] [10.1021/acsmedchemlett.0c00343] |
Source
Source(1):