| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4865554
Max Phase: Preclinical
Molecular Formula: C47H41ClF3N5O8
Molecular Weight: 896.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)c1cccc(OCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
Standard InChI: InChI=1S/C47H41ClF3N5O8/c1-5-63-46(62)40-38(31-15-14-28(48)22-35(31)52-40)41(43(59)54-47(2,3)4)56(23-25-19-33(49)39(51)34(50)20-25)44(60)27-10-6-12-29(21-27)64-18-8-11-26-9-7-13-30-32(26)24-55(45(30)61)36-16-17-37(57)53-42(36)58/h6-7,9-10,12-15,19-22,36,41,52H,5,16-18,23-24H2,1-4H3,(H,54,59)(H,53,57,58)
Standard InChI Key: HXESLNLYUMGFKO-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: 896.32 | Molecular Weight (Monoisotopic): 895.2596 | AlogP: 6.91 | #Rotatable Bonds: 11 |
| Polar Surface Area: 167.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 6.48 | CX LogD: 6.48 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: -1.08 |
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):