| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4876673
Max Phase: Preclinical
Molecular Formula: C48H51ClF3N5O7
Molecular Weight: 902.41
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)CCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C48H51ClF3N5O7/c1-5-64-47(63)42-40(32-20-19-30(49)25-36(32)53-42)43(45(61)55-48(2,3)4)57(26-28-23-34(50)41(52)35(51)24-28)39(59)18-13-11-9-7-6-8-10-12-15-29-16-14-17-31-33(29)27-56(46(31)62)37-21-22-38(58)54-44(37)60/h14,16-17,19-20,23-25,37,43,53H,5-11,13,18,21-22,26-27H2,1-4H3,(H,55,61)(H,54,58,60)
Standard InChI Key: LUISQUONUBEFKH-UHFFFAOYSA-N
Associated Targets(Human)
RS4-11 1012 Activities
Protein cereblon/E3 ubiquitin-protein ligase Mdm2 233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cereblon/Tumour suppressor p53/oncoprotein Mdm2 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: 902.41 | Molecular Weight (Monoisotopic): 901.3429 | AlogP: 8.33 | #Rotatable Bonds: 16 |
| Polar Surface Area: 157.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 8.01 | CX LogD: 8.01 |
| Aromatic Rings: 4 | Heavy Atoms: 64 | QED Weighted: 0.03 | Np Likeness Score: -0.77 |
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):