ID: ALA5290115
Chembl Id: CHEMBL5290115
Max Phase: Preclinical
Molecular Formula: C12H12N2O5
Molecular Weight: 264.24
Associated Items:
Canonical SMILES: O=C(O)COc1ccc(N2CCC(=O)NC2=O)cc1
Standard InChI: InChI=1S/C12H12N2O5/c15-10-5-6-14(12(18)13-10)8-1-3-9(4-2-8)19-7-11(16)17/h1-4H,5-7H2,(H,16,17)(H,13,15,18)
Standard InChI Key: QZLQKDIAPJHBAU-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: | 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: 264.24 | Molecular Weight (Monoisotopic): 264.0746 | AlogP: 0.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.94 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.27 | CX Basic pKa: ┄ | CX LogP: -0.01 | CX LogD: -3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.00 |
| 1. Jarusiewicz JA, Yoshimura S, Mayasundari A, Actis M, Aggarwal A, McGowan K, Yang L, Li Y, Fu X, Mishra V, Heath R, Narina S, Pruett-Miller SM, Nishiguchi G, Yang JJ, Rankovic Z.. (2023) Phenyl Dihydrouracil: An Alternative Cereblon Binder for PROTAC Design., 14 (2.0): [PMID:36793425] [10.1021/acsmedchemlett.2c00436] |
Source(1):
