ID: ALA5283349
Chembl Id: CHEMBL5283349
Max Phase: Preclinical
Molecular Formula: C14H18N4O2
Molecular Weight: 274.32
Associated Items:
Canonical SMILES: O=C1CCN(c2ccc(N3CCNCC3)cc2)C(=O)N1
Standard InChI: InChI=1S/C14H18N4O2/c19-13-5-8-18(14(20)16-13)12-3-1-11(2-4-12)17-9-6-15-7-10-17/h1-4,15H,5-10H2,(H,16,19,20)
Standard InChI Key: YWVCKRDCEOWGQH-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: 274.32 | Molecular Weight (Monoisotopic): 274.1430 | AlogP: 0.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.68 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.13 | CX Basic pKa: 8.88 | CX LogP: 0.24 | CX LogD: -1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | 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] |
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