| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4865039
Max Phase: Preclinical
Molecular Formula: C42H42ClN5O7
Molecular Weight: 764.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C42H42ClN5O7/c1-5-55-41(54)36-35(29-19-18-27(43)22-31(29)44-36)37(39(52)46-42(2,3)4)48(23-25-12-7-6-8-13-25)34(50)17-10-9-14-26-15-11-16-28-30(26)24-47(40(28)53)32-20-21-33(49)45-38(32)51/h6-8,11-13,15-16,18-19,22,32,37,44H,5,10,17,20-21,23-24H2,1-4H3,(H,46,52)(H,45,49,51)
Standard InChI Key: SOMTYCCNAWJGOR-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: 764.28 | Molecular Weight (Monoisotopic): 763.2773 | AlogP: 5.58 | #Rotatable Bonds: 10 |
| 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: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.11 | Np Likeness Score: -0.76 |
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):