| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644512
Max Phase: Preclinical
Molecular Formula: C12H15N3O6
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=N)OCc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
Standard InChI: InChI=1S/C12H15N3O6/c1-5(13)19-4-6-2-15-11-9(8(17)7(3-16)20-11)21-12(15)14-10(6)18/h2,7-9,11,13,16-17H,3-4H2,1H3/t7-,8-,9+,11-/m1/s1
Standard InChI Key: DQEWYQZILQRCJZ-SDNRWEOFSA-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: 297.27 | Molecular Weight (Monoisotopic): 297.0961 | AlogP: -1.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 5.97 | CX LogP: -1.73 | CX LogD: -1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: 1.23 |
References
| 1. (2014) Methotrexate adjuvants to reduce toxicity and methods for using the same, |
Source
Source(1):