| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4860798
Max Phase: Preclinical
Molecular Formula: C48H43ClF3N5O8
Molecular Weight: 910.35
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(OCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
Standard InChI: InChI=1S/C48H43ClF3N5O8/c1-5-64-47(63)41-39(32-16-15-29(49)23-36(32)53-41)42(44(60)55-48(2,3)4)57(24-26-20-34(50)40(52)35(51)21-26)45(61)28-12-8-13-30(22-28)65-19-7-6-10-27-11-9-14-31-33(27)25-56(46(31)62)37-17-18-38(58)54-43(37)59/h8-9,11-16,20-23,37,42,53H,5,7,17-19,24-25H2,1-4H3,(H,55,60)(H,54,58,59)
Standard InChI Key: NSMSSZOAFXIXEE-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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Cereblon/GSPT1 159 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: 910.35 | Molecular Weight (Monoisotopic): 909.2752 | AlogP: 7.30 | #Rotatable Bonds: 12 |
| 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: 6.77 | CX LogD: 6.77 |
| Aromatic Rings: 5 | Heavy Atoms: 65 | QED Weighted: 0.04 | Np Likeness Score: -1.01 |
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):