| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846674
Max Phase: Preclinical
Molecular Formula: C47H50N8O6
Molecular Weight: 822.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C47H50N8O6/c1-4-28-24-32-33(47(2,3)43-41(42(32)58)30-11-10-27(26-48)23-35(30)50-43)25-37(28)53-17-14-29(15-18-53)52-19-21-54(22-20-52)39(57)9-6-16-49-34-8-5-7-31-40(34)46(61)55(45(31)60)36-12-13-38(56)51-44(36)59/h5,7-8,10-11,23-25,29,36,49-50H,4,6,9,12-22H2,1-3H3,(H,51,56,59)
Standard InChI Key: UTASMCZTAQXUGH-UHFFFAOYSA-N
Associated Targets(Human)
SR 39847 Activities
Cereblon/ALK tyrosine kinase receptor 44 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: 822.97 | Molecular Weight (Monoisotopic): 822.3853 | AlogP: 4.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 179.02 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 6.92 | CX LogP: 4.55 | CX LogD: 4.42 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.16 | Np Likeness Score: -0.44 |
References
| 1. Ren C, Sun N, Kong Y, Qu X, Liu H, Zhong H, Song X, Yang X, Jiang B.. (2021) Structure-based discovery of SIAIS001 as an oral bioavailability ALK degrader constructed from Alectinib., 217 [PMID:33751979] [10.1016/j.ejmech.2021.113335] |
Source
Source(1):