| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644508
Max Phase: Preclinical
Molecular Formula: C16H17N3O5
Molecular Weight: 331.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc2n(cc1NCc1ccccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2
Standard InChI: InChI=1S/C16H17N3O5/c20-8-11-12(21)13-15(23-11)19-7-10(14(22)18-16(19)24-13)17-6-9-4-2-1-3-5-9/h1-5,7,11-13,15,17,20-21H,6,8H2/t11-,12-,13+,15-/m1/s1
Standard InChI Key: OOTIGCOHBDTXKO-GUIRCDHDSA-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: 331.33 | Molecular Weight (Monoisotopic): 331.1168 | AlogP: -0.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: 0.47 |
References
| 1. (2014) Methotrexate adjuvants to reduce toxicity and methods for using the same, |
Source
Source(1):