| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4589159
Max Phase: Preclinical
Molecular Formula: C12H7N3O6
Molecular Weight: 289.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C12H7N3O6/c16-9-4-8(10(17)13-9)14-11(18)6-2-1-5(15(20)21)3-7(6)12(14)19/h1-3,8H,4H2,(H,13,16,17)
Standard InChI Key: AGHOOKDMLASOHW-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Casein kinase I alpha 35 Activities
Cereblon/Aiolos 164 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Cereblon isoform 4 52 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 289.20 | Molecular Weight (Monoisotopic): 289.0335 | AlogP: -0.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 126.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: | CX LogP: -0.33 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -0.80 |
References
| 1. Heim C, Pliatsika D, Mousavizadeh F, Bär K, Hernandez Alvarez B, Giannis A, Hartmann MD.. (2019) De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives., 62 (14): [PMID:31251063] [10.1021/acs.jmedchem.9b00454] |
Source
Source(1):