| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1762069
Max Phase: Preclinical
Molecular Formula: C10H7ClN2O3
Molecular Weight: 238.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)N(Cc2cccc(Cl)c2)C1=O
Standard InChI: InChI=1S/C10H7ClN2O3/c11-7-3-1-2-6(4-7)5-13-9(15)8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)
Standard InChI Key: URRVXTBMFKWZPH-UHFFFAOYSA-N
Associated Targets(non-human)
deoA Thymidine phosphorylase (531 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: 238.63 | Molecular Weight (Monoisotopic): 238.0145 | AlogP: 0.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.48 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.48 | CX Basic pKa: | CX LogP: 1.35 | CX LogD: 0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -1.81 |
References
| 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
Source(1):