| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414631
Max Phase: Preclinical
Molecular Formula: C9H14N5O4P
Molecular Weight: 287.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c(CNCCCP(=O)(O)O)n[nH]c12
Standard InChI: InChI=1S/C9H14N5O4P/c15-9-8-7(11-5-12-9)6(13-14-8)4-10-2-1-3-19(16,17)18/h5,10H,1-4H2,(H,13,14)(H,11,12,15)(H2,16,17,18)
Standard InChI Key: HLUUENZMWKEWJS-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: 287.22 | Molecular Weight (Monoisotopic): 287.0783 | AlogP: -0.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 143.99 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.78 | CX Basic pKa: 7.56 | CX LogP: -4.13 | CX LogD: -4.37 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: -0.47 |
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):