| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4544337
Max Phase: Preclinical
Molecular Formula: C32H36Cl2N4O2
Molecular Weight: 579.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNCC1
Standard InChI: InChI=1S/C32H36Cl2N4O2/c1-5-40-27-20-23(32(2,3)4)10-15-26(27)30-36-28(21-6-11-24(33)12-7-21)29(22-8-13-25(34)14-9-22)38(30)31(39)37-18-16-35-17-19-37/h6-15,20,28-29,35H,5,16-19H2,1-4H3/t28-,29+/m0/s1
Standard InChI Key: FLVZHJXGYBGXDA-URLMMPGGSA-N
Associated Targets(Human)
Protein cereblon/E3 ubiquitin-protein ligase Mdm2 233 Activities
RS4-11 1012 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: 579.57 | Molecular Weight (Monoisotopic): 578.2215 | AlogP: 7.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 7.20 | CX LogD: 6.64 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -0.32 |
References
| 1. Wang B, Wu S, Liu J, Yang K, Xie H, Tang W.. (2019) Development of selective small molecule MDM2 degraders based on nutlin., 176 [PMID:31128449] [10.1016/j.ejmech.2019.05.046] |
Source
Source(1):