| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644515
Max Phase: Preclinical
Molecular Formula: C17H18N2O5S
Molecular Weight: 362.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SCc2cn3c(nc2=O)O[C@H]2C(O)[C@@H](CO)O[C@H]23)cc1
Standard InChI: InChI=1S/C17H18N2O5S/c1-9-2-4-11(5-3-9)25-8-10-6-19-16-14(13(21)12(7-20)23-16)24-17(19)18-15(10)22/h2-6,12-14,16,20-21H,7-8H2,1H3/t12-,13?,14+,16-/m1/s1
Standard InChI Key: CWZCZCRFZVYJCR-IOJLXPLISA-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: 362.41 | Molecular Weight (Monoisotopic): 362.0936 | AlogP: 0.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: 0.31 |
References
| 1. (2014) Methotrexate adjuvants to reduce toxicity and methods for using the same, |
Source
Source(1):