| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4447985
Max Phase: Preclinical
Molecular Formula: C15H22F3N3O6
Molecular Weight: 283.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@H]1CC[C@@H](COC(=O)NC2CC(=O)NC2=O)CC1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C13H21N3O4.C2HF3O2/c14-6-8-1-3-9(4-2-8)7-20-13(19)15-10-5-11(17)16-12(10)18;3-2(4,5)1(6)7/h8-10H,1-7,14H2,(H,15,19)(H,16,17,18);(H,6,7)/t8-,9+,10?;
Standard InChI Key: NBXSSUNRQRBXQD-CVLICLBHSA-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 |
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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: 283.33 | Molecular Weight (Monoisotopic): 283.1532 | AlogP: -0.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.52 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 10.26 | CX LogP: -1.65 | CX LogD: -3.03 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.18 |
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):