| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246758
Max Phase: Preclinical
Molecular Formula: C11H17N5O5
Molecular Weight: 299.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
Standard InChI: InChI=1S/C11H17N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,20)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: ZBDDPUHBOFHFRK-KQYNXXCUSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Molecule Features
| Natural Product: Yes | 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: 299.29 | Molecular Weight (Monoisotopic): 299.1230 | AlogP: -3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 148.17 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 0.71 | CX LogP: -2.38 | CX LogD: -2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: 1.08 |
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):