| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4859885
Max Phase: Preclinical
Molecular Formula: C39H44ClN5O7
Molecular Weight: 730.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(CC)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C39H44ClN5O7/c1-6-44(34(36(49)43-39(3,4)5)32-26-18-17-24(40)21-28(26)41-33(32)38(51)52-7-2)31(47)16-11-9-8-10-13-23-14-12-15-25-27(23)22-45(37(25)50)29-19-20-30(46)42-35(29)48/h12,14-15,17-18,21,29,34,41H,6-9,11,16,19-20,22H2,1-5H3,(H,43,49)(H,42,46,48)
Standard InChI Key: QFCSXBNCNIILAT-UHFFFAOYSA-N
Associated Targets(Human)
RS4-11 1012 Activities
Protein cereblon/E3 ubiquitin-protein ligase Mdm2 233 Activities
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Cereblon/Tumour suppressor p53/oncoprotein Mdm2 52 Activities
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Cereblon/GSPT1 159 Activities
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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: 730.26 | Molecular Weight (Monoisotopic): 729.2929 | AlogP: 5.18 | #Rotatable Bonds: 11 |
| 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: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: -0.67 |
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):