| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4849206
Max Phase: Preclinical
Molecular Formula: C45H48N8O5
Molecular Weight: 780.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C45H48N8O5/c1-4-27-21-31-33(45(2,3)42-40(41(31)56)30-9-8-26(23-46)20-35(30)48-42)22-37(27)51-14-12-28(13-15-51)50-16-18-52(19-17-50)39(55)24-47-34-7-5-6-29-32(34)25-53(44(29)58)36-10-11-38(54)49-43(36)57/h5-9,20-22,28,36,47-48H,4,10-19,24-25H2,1-3H3,(H,49,54,57)
Standard InChI Key: BWJIJVUAQRLZRJ-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 |
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ALK tyrosine kinase receptor 7132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 780.93 | Molecular Weight (Monoisotopic): 780.3748 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 161.95 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 6.89 | CX LogP: 3.48 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 58 | QED Weighted: 0.23 | Np Likeness Score: -0.32 |
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):