| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469314
Max Phase: Preclinical
Molecular Formula: C12H18N6S
Molecular Weight: 278.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1c(C)nc(N)nc1NCCc1csc(N)n1
Standard InChI: InChI=1S/C12H18N6S/c1-3-9-7(2)16-11(13)18-10(9)15-5-4-8-6-19-12(14)17-8/h6H,3-5H2,1-2H3,(H2,14,17)(H3,13,15,16,18)
Standard InChI Key: GJWGIWDOVLEOEM-UHFFFAOYSA-N
Associated Targets(Human)
Cytosolic purine 5'-nucleotidase 72 Activities
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: 278.38 | Molecular Weight (Monoisotopic): 278.1314 | AlogP: 1.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.87 | CX LogP: 1.61 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.57 |
References
| 1. (2018) Nt5c2 inhibitors useful for the treatment of chemotherapy resistant acute lymphoblastic leukemia, |
Source
Source(1):