| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278926
Max Phase: Preclinical
Molecular Formula: C47H48FN9O11
Molecular Weight: 933.95
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2cccc(NCc3cn(CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
Standard InChI: InChI=1S/C47H48FN9O11/c1-29-33-10-9-32(67-47-50-13-4-14-51-47)26-39(33)68-46(62)35(29)25-30-5-2-8-37(42(30)48)52-27-31-28-56(55-54-31)16-18-64-20-22-66-24-23-65-21-19-63-17-15-49-36-7-3-6-34-41(36)45(61)57(44(34)60)38-11-12-40(58)53-43(38)59/h2-10,13-14,26,28,38,49,52H,11-12,15-25,27H2,1H3,(H,53,58,59)
Standard InChI Key: SSDNPPGSFCUTNU-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: 933.95 | Molecular Weight (Monoisotopic): 933.3457 | AlogP: 4.20 | #Rotatable Bonds: 24 |
| Polar Surface Area: 240.46 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 2.13 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 6 | Heavy Atoms: 68 | QED Weighted: 0.04 | Np Likeness Score: -0.96 |
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):