| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285654
Max Phase: Preclinical
Molecular Formula: C44H40FN7O10
Molecular Weight: 845.84
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2cccc(NC(=O)CCCCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
Standard InChI: InChI=1S/C44H40FN7O10/c1-24-27-14-13-26(61-44-47-20-7-21-48-44)23-33(27)62-43(60)29(24)22-25-8-5-11-31(39(25)45)50-35(54)12-3-2-4-19-46-34(53)17-18-36(55)49-30-10-6-9-28-38(30)42(59)52(41(28)58)32-15-16-37(56)51-40(32)57/h5-11,13-14,20-21,23,32H,2-4,12,15-19,22H2,1H3,(H,46,53)(H,49,55)(H,50,54)(H,51,56,57)
Standard InChI Key: YVZGCYIGAGSSEW-UHFFFAOYSA-N
Associated Targets(Human)
MAP2K2 Tclin Cereblon/MAP2K1/MAP2K2 (13 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 845.84 | Molecular Weight (Monoisotopic): 845.2821 | AlogP: 4.85 | #Rotatable Bonds: 16 |
| Polar Surface Area: 236.07 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 0.97 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 5 | Heavy Atoms: 62 | QED Weighted: 0.06 | Np Likeness Score: -0.70 |
References
| 1. Wang C, Wang H, Zheng C, Li B, Liu Z, Zhang L, Yuan L, Xu P.. (2023) Discovery of Coumarin-Based MEK1/2 PROTAC Effective in Human Cancer Cells., 14 (1.0): [PMID:36655129] [10.1021/acsmedchemlett.2c00446] |
Source
Source(1):