| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3087264
Max Phase: Preclinical
Molecular Formula: C6H8Cl2N4O2S
Molecular Weight: 234.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)SCc1[nH]c(=O)[nH]c(=O)c1Cl
Standard InChI: InChI=1S/C6H7ClN4O2S.ClH/c7-3-2(1-14-5(8)9)10-6(13)11-4(3)12;/h1H2,(H3,8,9)(H2,10,11,12,13);1H
Standard InChI Key: ARRDUOKHXLVLTB-UHFFFAOYSA-N
Associated Targets(Human)
Thymidine phosphorylase 504 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: 234.67 | Molecular Weight (Monoisotopic): 233.9978 | AlogP: -0.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 115.59 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: 10.53 | CX LogP: -1.64 | CX LogD: -1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.42 | Np Likeness Score: -0.78 |
References
| 1. Sun L, Li J, Bera H, Dolzhenko AV, Chiu GN, Chui WK.. (2013) Fragment-based approach to the design of 5-chlorouracil-linked-pyrazolo[1,5-a][1,3,5]triazines as thymidine phosphorylase inhibitors., 70 [PMID:24177367] [10.1016/j.ejmech.2013.10.022] |
Source
Source(1):