| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851806
Max Phase: Preclinical
Molecular Formula: C48H51N7O4
Molecular Weight: 789.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C48H51N7O4/c1-4-31-26-36-38(48(2,3)45-43(44(36)57)35-13-12-30(28-49)25-39(35)50-45)27-41(31)54-19-16-33(17-20-54)53-23-21-52(22-24-53)18-7-5-6-9-32-10-8-11-34-37(32)29-55(47(34)59)40-14-15-42(56)51-46(40)58/h8,10-13,25-27,33,40,50H,4-5,7,14-24,29H2,1-3H3,(H,51,56,58)
Standard InChI Key: OGAOHACYLUBWJQ-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 |
|---|
ALK tyrosine kinase receptor 7132 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: Yes | 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: 789.98 | Molecular Weight (Monoisotopic): 789.4003 | AlogP: 5.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 8.03 | CX LogP: 6.03 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 59 | QED Weighted: 0.14 | Np Likeness Score: -0.12 |
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):