| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583577
Max Phase: Preclinical
Molecular Formula: C18H25N7O3
Molecular Weight: 387.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(N2CCOCC2)cc(N2CCC(c3cc(CC(=O)O)[nH]n3)CC2)n1
Standard InChI: InChI=1S/C18H25N7O3/c19-18-20-15(11-16(21-18)25-5-7-28-8-6-25)24-3-1-12(2-4-24)14-9-13(22-23-14)10-17(26)27/h9,11-12H,1-8,10H2,(H,22,23)(H,26,27)(H2,19,20,21)
Standard InChI Key: FOZKSGKSPPAVFA-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: 387.44 | Molecular Weight (Monoisotopic): 387.2019 | AlogP: 0.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.49 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 7.83 | CX LogP: -0.86 | CX LogD: -0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.38 |
References
| 1. (2018) Nt5c2 inhibitors useful for the treatment of chemotherapy resistant acute lymphoblastic leukemia, |
Source
Source(1):