| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246763
Max Phase: Preclinical
Molecular Formula: C6H9N5O
Molecular Weight: 167.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CNc2nc(N)[nH]c(=O)c21
Standard InChI: InChI=1S/C6H9N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H2,1H3,(H4,7,8,9,10,12)
Standard InChI Key: DZHHXMZCVDTUBX-UHFFFAOYSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 167.17 | Molecular Weight (Monoisotopic): 167.0807 | AlogP: -0.83 | #Rotatable Bonds: 0 |
| Polar Surface Area: 87.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 1.10 | CX LogP: -0.98 | CX LogD: -1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.47 | Np Likeness Score: 0.17 |
References
| 1. Jordan F, Wu A.. (1978) Stereoelectronic factors in the binding of substrate analogues and inhibitors to purine nucleoside phosphorylase isolated from human erythrocytes., 21 (9): [PMID:31484] [10.1021/jm00207a008] |
Source
Source(1):