| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414702
Max Phase: Preclinical
Molecular Formula: C9H13N4O4P
Molecular Weight: 272.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c(CNCCP(=O)(O)O)c[nH]c12
Standard InChI: InChI=1S/C9H13N4O4P/c14-9-8-7(12-5-13-9)6(4-11-8)3-10-1-2-18(15,16)17/h4-5,10-11H,1-3H2,(H,12,13,14)(H2,15,16,17)
Standard InChI Key: BIYVJBNQPICUJB-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: 272.20 | Molecular Weight (Monoisotopic): 272.0674 | AlogP: -0.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.10 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.27 | CX Basic pKa: 9.20 | CX LogP: -3.72 | CX LogD: -3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.37 | Np Likeness Score: -0.22 |
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):