| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472023
Max Phase: Preclinical
Molecular Formula: C18H21N7O2
Molecular Weight: 367.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCC(c3cc(CC(=O)O)n[nH]3)CC2)cc(-n2cccn2)n1
Standard InChI: InChI=1S/C18H21N7O2/c1-12-20-16(11-17(21-12)25-6-2-5-19-25)24-7-3-13(4-8-24)15-9-14(22-23-15)10-18(26)27/h2,5-6,9,11,13H,3-4,7-8,10H2,1H3,(H,22,23)(H,26,27)
Standard InChI Key: LFWGEIXKPPCCME-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: 367.41 | Molecular Weight (Monoisotopic): 367.1757 | AlogP: 1.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.82 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 7.02 | CX LogP: -0.10 | CX LogD: -0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -2.12 |
References
| 1. (2018) Nt5c2 inhibitors useful for the treatment of chemotherapy resistant acute lymphoblastic leukemia, |
Source
Source(1):