| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470360
Max Phase: Preclinical
Molecular Formula: C43H49N9O9
Molecular Weight: 835.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C43H49N9O9/c1-26-31-25-45-43(48-38(31)51(28-6-3-4-7-28)41(57)36(26)27(2)53)46-34-12-10-29(24-44-34)50-16-14-49(15-17-50)18-19-59-20-21-60-22-23-61-33-9-5-8-30-37(33)42(58)52(40(30)56)32-11-13-35(54)47-39(32)55/h5,8-10,12,24-25,28,32H,3-4,6-7,11,13-23H2,1-2H3,(H,47,54,55)(H,44,45,46,48)
Standard InChI Key: SFFDQTCEQLEBDF-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/Cyclin-dependent kinase 4 68 Activities
Protein cereblon/Cyclin-dependent kinase 6 113 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 835.92 | Molecular Weight (Monoisotopic): 835.3653 | AlogP: 3.19 | #Rotatable Bonds: 16 |
| Polar Surface Area: 207.49 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 7.38 | CX LogP: 2.75 | CX LogD: 2.45 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.09 | Np Likeness Score: -0.94 |
References
| 1. Rana S, Bendjennat M, Kour S, King HM, Kizhake S, Zahid M, Natarajan A.. (2019) Selective degradation of CDK6 by a palbociclib based PROTAC., 29 (11): [PMID:30935795] [10.1016/j.bmcl.2019.03.035] |
Source
Source(1):