| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4442722
Max Phase: Preclinical
Molecular Formula: C18H21N3O7
Molecular Weight: 391.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)NCc1ccc(COC(=O)NC2CCC(=O)NC2=O)cc1
Standard InChI: InChI=1S/C18H21N3O7/c22-14(7-8-16(24)25)19-9-11-1-3-12(4-2-11)10-28-18(27)20-13-5-6-15(23)21-17(13)26/h1-4,13H,5-10H2,(H,19,22)(H,20,27)(H,24,25)(H,21,23,26)
Standard InChI Key: IYOYSSFBNZPDGU-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: 391.38 | Molecular Weight (Monoisotopic): 391.1380 | AlogP: 0.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 150.90 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: | CX LogP: -0.59 | CX LogD: -3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -0.41 |
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):