ID: ALA1762077
Chembl Id: CHEMBL1762077
PubChem CID: 52915630
Max Phase: Preclinical
Molecular Formula: C13H12ClN3O4
Molecular Weight: 309.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
Standard InChI: InChI=1S/C13H12ClN3O4/c14-9-3-1-2-8(6-9)7-17-12(20)11(19)16(13(17)21)5-4-10(15)18/h1-3,6H,4-5,7H2,(H2,15,18)
Standard InChI Key: SVQMPTVQTIMYHA-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: 309.71 | Molecular Weight (Monoisotopic): 309.0516 | AlogP: 0.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -1.80 |
| 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] |
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