ID: ALA58024
Chembl Id: CHEMBL58024
Cas Number: 128043-93-6
PubChem CID: 10637711
Max Phase: Preclinical
Molecular Formula: C12H9ClN2O5
Molecular Weight: 296.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
Standard InChI: InChI=1S/C12H9ClN2O5/c13-8-3-1-2-7(4-8)5-14-10(18)11(19)15(12(14)20)6-9(16)17/h1-4H,5-6H2,(H,16,17)
Standard InChI Key: ZXBKZFKJZYLRIU-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 296.67 | Molecular Weight (Monoisotopic): 296.0200 | AlogP: 0.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.29 | CX Basic pKa: ┄ | CX LogP: 1.05 | CX LogD: -2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -1.65 |
| 1. Ishii A, Kotani T, Nagaki Y, Shibayama Y, Toyomaki Y, Okukado N, Ienaga K, Okamoto K.. (1996) Highly selective aldose reductase inhibitors. 1. 3-(Arylalkyl)-2,4,5-trioxoimidazolidine-1-acetic acids., 39 (9): [PMID:8627616] [10.1021/jm9508393] |
| 2. 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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