ID: ALA1762071
Chembl Id: CHEMBL1762071
Cas Number: 128043-60-7
PubChem CID: 2767604
Max Phase: Preclinical
Molecular Formula: C14H14N2O5
Molecular Weight: 290.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
Standard InChI: InChI=1S/C14H14N2O5/c1-2-21-11(17)9-16-13(19)12(18)15(14(16)20)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
Standard InChI Key: GWNYBYFEIPDOHJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 290.28 | Molecular Weight (Monoisotopic): 290.0903 | AlogP: 0.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -1.38 |
| 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] |
| 2. PubChem BioAssay data set, |
Source(2):
