| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278852
Max Phase: Preclinical
Molecular Formula: C45H44FN9O10
Molecular Weight: 889.90
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2cccc(NCc3cn(CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
Standard InChI: InChI=1S/C45H44FN9O10/c1-27-31-10-9-30(64-45-48-13-4-14-49-45)24-37(31)65-44(60)33(27)23-28-5-2-8-35(40(28)46)50-25-29-26-54(53-52-29)16-18-62-20-22-63-21-19-61-17-15-47-34-7-3-6-32-39(34)43(59)55(42(32)58)36-11-12-38(56)51-41(36)57/h2-10,13-14,24,26,36,47,50H,11-12,15-23,25H2,1H3,(H,51,56,57)
Standard InChI Key: IFIKCRPBRIADRD-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: 889.90 | Molecular Weight (Monoisotopic): 889.3195 | AlogP: 4.18 | #Rotatable Bonds: 21 |
| Polar Surface Area: 231.23 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 2.13 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 6 | Heavy Atoms: 65 | QED Weighted: 0.05 | Np Likeness Score: -1.01 |
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):