| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414630
Max Phase: Preclinical
Molecular Formula: C12H19N4O4P
Molecular Weight: 314.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c(CNCCCCCP(=O)(O)O)c[nH]c12
Standard InChI: InChI=1S/C12H19N4O4P/c17-12-11-10(15-8-16-12)9(7-14-11)6-13-4-2-1-3-5-21(18,19)20/h7-8,13-14H,1-6H2,(H,15,16,17)(H2,18,19,20)
Standard InChI Key: RSQVLAYEMSSQNQ-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: 314.28 | Molecular Weight (Monoisotopic): 314.1144 | AlogP: 0.69 | #Rotatable Bonds: 8 |
| 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: 1.72 | CX Basic pKa: 9.04 | CX LogP: -2.68 | CX LogD: -2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: -0.11 |
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):