| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461631
Max Phase: Preclinical
Molecular Formula: C13H18N6S
Molecular Weight: 290.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(c(NCCc3csc(N)n3)n1)CCCC2
Standard InChI: InChI=1S/C13H18N6S/c14-12-18-10-4-2-1-3-9(10)11(19-12)16-6-5-8-7-20-13(15)17-8/h7H,1-6H2,(H2,15,17)(H3,14,16,18,19)
Standard InChI Key: IKTKMSDFYSZZIO-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: 290.40 | Molecular Weight (Monoisotopic): 290.1314 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| 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: 7.65 | CX LogP: 1.85 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.55 |
References
| 1. (2018) Nt5c2 inhibitors useful for the treatment of chemotherapy resistant acute lymphoblastic leukemia, |
Source
Source(1):