ID: ALA1762070
Chembl Id: CHEMBL1762070
PubChem CID: 10632596
Max Phase: Preclinical
Molecular Formula: C11H10N2O3
Molecular Weight: 218.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)N(CCc2ccccc2)C1=O
Standard InChI: InChI=1S/C11H10N2O3/c14-9-10(15)13(11(16)12-9)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14,16)
Standard InChI Key: DVYLVCFIZKRPLK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 218.21 | Molecular Weight (Monoisotopic): 218.0691 | AlogP: 0.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.48 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.34 | CX Basic pKa: ┄ | CX LogP: 1.03 | CX LogD: -0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -0.98 |
| 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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