| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644510
Max Phase: Preclinical
Molecular Formula: C17H18N2O6
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc2n(cc1COCc1ccccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2
Standard InChI: InChI=1S/C17H18N2O6/c20-7-12-13(21)14-16(24-12)19-6-11(15(22)18-17(19)25-14)9-23-8-10-4-2-1-3-5-10/h1-6,12-14,16,20-21H,7-9H2/t12-,13-,14+,16-/m1/s1
Standard InChI Key: CLKFFUKGOSPBQS-HGTKMLMNSA-N
Associated Targets(Human)
Uridine phosphorylase 1 88 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: 346.34 | Molecular Weight (Monoisotopic): 346.1165 | AlogP: -0.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: 0.66 |
References
| 1. (2014) Methotrexate adjuvants to reduce toxicity and methods for using the same, |
Source
Source(1):