| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4850351
Max Phase: Preclinical
Molecular Formula: C39H34ClF3N4O6
Molecular Weight: 747.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1CN(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C39H34ClF3N4O6/c1-2-53-39(52)36-28(25-13-12-24(40)18-31(25)44-36)20-46(19-22-16-29(41)35(43)30(42)17-22)34(49)11-6-4-3-5-8-23-9-7-10-26-27(23)21-47(38(26)51)32-14-15-33(48)45-37(32)50/h7,9-10,12-13,16-18,32,44H,2-4,6,11,14-15,19-21H2,1H3,(H,45,48,50)
Standard InChI Key: CQFIHGSLMIVZFY-UHFFFAOYSA-N
Associated Targets(Human)
RS4-11 1012 Activities
Protein cereblon/E3 ubiquitin-protein ligase Mdm2 233 Activities
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Cereblon/Tumour suppressor p53/oncoprotein Mdm2 52 Activities
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Cereblon/GSPT1 159 Activities
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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: 747.17 | Molecular Weight (Monoisotopic): 746.2119 | AlogP: 6.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 128.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.45 | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.06 | Np Likeness Score: -0.64 |
References
| 1. Wang B, Liu J, Tandon I, Wu S, Teng P, Liao J, Tang W.. (2021) Development of MDM2 degraders based on ligands derived from Ugi reactions: Lessons and discoveries., 219 [PMID:33862513] [10.1016/j.ejmech.2021.113425] |
Source
Source(1):