| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4868991
Max Phase: Preclinical
Molecular Formula: C47H49ClF3N5O7
Molecular Weight: 888.38
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)CCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C47H49ClF3N5O7/c1-5-63-46(62)41-39(31-19-18-29(48)24-35(31)52-41)42(44(60)54-47(2,3)4)56(25-27-22-33(49)40(51)34(50)23-27)38(58)17-12-10-8-6-7-9-11-14-28-15-13-16-30-32(28)26-55(45(30)61)36-20-21-37(57)53-43(36)59/h13,15-16,18-19,22-24,36,42,52H,5-10,12,17,20-21,25-26H2,1-4H3,(H,54,60)(H,53,57,59)
Standard InChI Key: NODNBVRPBMZPSV-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: 888.38 | Molecular Weight (Monoisotopic): 887.3273 | AlogP: 7.94 | #Rotatable Bonds: 15 |
| 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: 7.56 | CX LogD: 7.56 |
| Aromatic Rings: 4 | Heavy Atoms: 63 | QED Weighted: 0.04 | Np Likeness Score: -0.79 |
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):