| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759876
Max Phase: Preclinical
Molecular Formula: C4H5N3O2
Molecular Weight: 127.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nn1ccc(=O)[nH]c1=O
Standard InChI: InChI=1S/C4H5N3O2/c5-7-2-1-3(8)6-4(7)9/h1-2H,5H2,(H,6,8,9)
Standard InChI Key: IILMINFWXULDNN-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon 139 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 127.10 | Molecular Weight (Monoisotopic): 127.0382 | AlogP: -1.75 | #Rotatable Bonds: 0 |
| Polar Surface Area: 80.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 3.01 | CX LogP: -1.15 | CX LogD: -1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.41 | Np Likeness Score: -0.76 |
References
| 1. Maiwald S,Heim C,Hernandez Alvarez B,Hartmann MD. (2021) Sweet and Blind Spots in E3 Ligase Ligand Space Revealed by a Thermophoresis-Based Assay., 12 (1): [PMID:33488967] [10.1021/acsmedchemlett.0c00440] |
Source
Source(1):