ID: ALA1762073
Max Phase: Preclinical
Molecular Formula: C14H13ClN2O5
Molecular Weight: 324.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
Standard InChI: InChI=1S/C14H13ClN2O5/c1-2-22-11(18)8-17-13(20)12(19)16(14(17)21)7-9-4-3-5-10(15)6-9/h3-6H,2,7-8H2,1H3
Standard InChI Key: ZQKHSEHPKMXIHH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 324.72 | Molecular Weight (Monoisotopic): 324.0513 | AlogP: 1.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -1.82 |
| 1. Rajabi M, Mansell D, Freeman S, Bryce RA.. (2011) Structure-activity relationship of 2,4,5-trioxoimidazolidines as inhibitors of thymidine phosphorylase., 46 (4): [PMID:21324566] [10.1016/j.ejmech.2011.01.035] |
Source(1):
