| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4848268
Max Phase: Preclinical
Molecular Formula: C49H44ClF3N6O8
Molecular Weight: 937.37
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(NC(=O)CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
Standard InChI: InChI=1S/C49H44ClF3N6O8/c1-5-67-48(66)42-40(32-17-16-29(50)23-36(32)55-42)43(45(63)57-49(2,3)4)59(24-26-20-34(51)41(53)35(52)21-26)46(64)28-12-8-13-30(22-28)54-38(60)15-7-6-10-27-11-9-14-31-33(27)25-58(47(31)65)37-18-19-39(61)56-44(37)62/h8-9,11-14,16-17,20-23,37,43,55H,5,7,15,18-19,24-25H2,1-4H3,(H,54,60)(H,57,63)(H,56,61,62)
Standard InChI Key: RMRIXTBTKDKNDV-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/E3 ubiquitin-protein ligase Mdm2 233 Activities
Cereblon/GSPT1 159 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 937.37 | Molecular Weight (Monoisotopic): 936.2861 | AlogP: 7.25 | #Rotatable Bonds: 12 |
| Polar Surface Area: 187.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 5 | Heavy Atoms: 67 | QED Weighted: 0.04 | Np Likeness Score: -1.08 |
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):