| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283988
Max Phase: Preclinical
Molecular Formula: C46H44FN7O10
Molecular Weight: 873.90
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2cccc(NC(=O)CCCCCCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
Standard InChI: InChI=1S/C46H44FN7O10/c1-26-29-16-15-28(63-46-49-22-9-23-50-46)25-35(29)64-45(62)31(26)24-27-10-7-13-33(41(27)47)52-37(56)14-5-3-2-4-6-21-48-36(55)19-20-38(57)51-32-12-8-11-30-40(32)44(61)54(43(30)60)34-17-18-39(58)53-42(34)59/h7-13,15-16,22-23,25,34H,2-6,14,17-21,24H2,1H3,(H,48,55)(H,51,57)(H,52,56)(H,53,58,59)
Standard InChI Key: OQEJROQOCCQSJT-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: 873.90 | Molecular Weight (Monoisotopic): 873.3134 | AlogP: 5.63 | #Rotatable Bonds: 18 |
| 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: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.05 | Np Likeness Score: -0.68 |
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):