| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443029
Max Phase: Preclinical
Molecular Formula: C12H16F3N3O6
Molecular Weight: 241.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=C1CC(NC(=O)OC[C@@H]2CCCN2)C(=O)N1
Standard InChI: InChI=1S/C10H15N3O4.C2HF3O2/c14-8-4-7(9(15)13-8)12-10(16)17-5-6-2-1-3-11-6;3-2(4,5)1(6)7/h6-7,11H,1-5H2,(H,12,16)(H,13,14,15);(H,6,7)/t6-,7?;/m0./s1
Standard InChI Key: CQLYLAGFKRSOGF-OXIGJRIQSA-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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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: 241.25 | Molecular Weight (Monoisotopic): 241.1063 | AlogP: -1.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.53 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: 10.33 | CX LogP: -2.55 | CX LogD: -3.99 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.54 | Np Likeness Score: 0.29 |
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):