| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414635
Max Phase: Preclinical
Molecular Formula: C11H17N4O5P
Molecular Weight: 316.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c(CNCC(CO)CP(=O)(O)O)c[nH]c12
Standard InChI: InChI=1S/C11H17N4O5P/c16-4-7(5-21(18,19)20)1-12-2-8-3-13-10-9(8)14-6-15-11(10)17/h3,6-7,12-13,16H,1-2,4-5H2,(H,14,15,17)(H2,18,19,20)
Standard InChI Key: NLOFJVULMKZOAK-UHFFFAOYSA-N
Associated Targets(Human)
Hypoxanthine-guanine phosphoribosyltransferase 369 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: 316.25 | Molecular Weight (Monoisotopic): 316.0937 | AlogP: -0.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 151.33 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.64 | CX Basic pKa: 8.93 | CX LogP: -4.32 | CX LogD: -4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: 0.18 |
References
| 1. Clinch K, Crump DR, Evans GB, Hazleton KZ, Mason JM, Schramm VL, Tyler PC.. (2013) Acyclic phosph(on)ate inhibitors of Plasmodium falciparum hypoxanthine-guanine-xanthine phosphoribosyltransferase., 21 (17): [PMID:23810424] [10.1016/j.bmc.2013.02.016] |
Source
Source(1):