| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4856396
Max Phase: Preclinical
Molecular Formula: C42H41Cl2N5O7
Molecular Weight: 798.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C42H41Cl2N5O7/c1-5-56-41(55)36-35(29-18-17-27(44)21-31(29)45-36)37(39(53)47-42(2,3)4)49(22-24-13-15-26(43)16-14-24)34(51)12-7-6-9-25-10-8-11-28-30(25)23-48(40(28)54)32-19-20-33(50)46-38(32)52/h8,10-11,13-18,21,32,37,45H,5,7,12,19-20,22-23H2,1-4H3,(H,47,53)(H,46,50,52)
Standard InChI Key: QAKKCPDYLWZXON-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: 798.72 | Molecular Weight (Monoisotopic): 797.2383 | AlogP: 6.23 | #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: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.10 | 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):