| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866904
Max Phase: Preclinical
Molecular Formula: C40H49N7O10
Molecular Weight: 787.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCOCCOCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C40H49N7O10/c48-34-14-13-32(38(51)44-34)47-39(52)29-7-2-8-30(37(29)40(47)53)41-15-3-17-54-19-21-56-22-20-55-18-4-16-42-36(50)25-57-28-11-9-26(10-12-28)23-35(49)43-33-24-31(45-46-33)27-5-1-6-27/h2,7-12,24,27,32,41H,1,3-6,13-23,25H2,(H,42,50)(H,44,48,51)(H2,43,45,46,49)
Standard InChI Key: ROEVYJJYIFNYLJ-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/CDK9 113 Activities
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: 787.87 | Molecular Weight (Monoisotopic): 787.3541 | AlogP: 2.70 | #Rotatable Bonds: 23 |
| Polar Surface Area: 219.38 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.13 | CX Basic pKa: 2.06 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.07 | Np Likeness Score: -0.97 |
References
| 1. King HM, Rana S, Kubica SP, Mallareddy JR, Kizhake S, Ezell EL, Zahid M, Naldrett MJ, Alvarez S, Law HC, Woods NT, Natarajan A.. (2021) Aminopyrazole based CDK9 PROTAC sensitizes pancreatic cancer cells to venetoclax., 43 [PMID:33895280] [10.1016/j.bmcl.2021.128061] |
Source
Source(1):