| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246765
Max Phase: Preclinical
Molecular Formula: C10H12N4O4
Molecular Weight: 252.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: IPJDTNIZLKTLEU-KQYNXXCUSA-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: 252.23 | Molecular Weight (Monoisotopic): 252.0859 | AlogP: -1.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 113.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 0.58 | CX LogP: -1.43 | CX LogD: -1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: 1.09 |
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):