| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283581
Max Phase: Preclinical
Molecular Formula: C45H42FN7O10
Molecular Weight: 859.87
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2cccc(NC(=O)CCCCCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
Standard InChI: InChI=1S/C45H42FN7O10/c1-25-28-15-14-27(62-45-48-21-8-22-49-45)24-34(28)63-44(61)30(25)23-26-9-6-12-32(40(26)46)51-36(55)13-4-2-3-5-20-47-35(54)18-19-37(56)50-31-11-7-10-29-39(31)43(60)53(42(29)59)33-16-17-38(57)52-41(33)58/h6-12,14-15,21-22,24,33H,2-5,13,16-20,23H2,1H3,(H,47,54)(H,50,56)(H,51,55)(H,52,57,58)
Standard InChI Key: RUVQCGDJLPJEOM-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: 859.87 | Molecular Weight (Monoisotopic): 859.2977 | AlogP: 5.24 | #Rotatable Bonds: 17 |
| Polar Surface Area: 236.07 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 0.97 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 5 | Heavy Atoms: 63 | QED Weighted: 0.05 | Np Likeness Score: -0.69 |
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):