| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189754
Max Phase: Preclinical
Molecular Formula: C47H51N9O6
Molecular Weight: 837.98
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(CC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C47H51N9O6/c1-4-28-23-32-33(47(2,3)43-41(42(32)59)30-9-8-27(25-48)22-35(30)51-43)24-37(28)55-16-12-29(13-17-55)54-20-18-53(19-21-54)26-39(58)50-15-14-49-34-7-5-6-31-40(34)46(62)56(45(31)61)36-10-11-38(57)52-44(36)60/h5-9,22-24,29,36,49,51H,4,10-21,26H2,1-3H3,(H,50,58)(H,52,57,60)
Standard InChI Key: VZMZARQMQAUZAY-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H3122 436 Activities
KARPAS-299 888 Activities
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Cereblon/EML4/ALK 71 Activities
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Cereblon/NPM/ALK 56 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 837.98 | Molecular Weight (Monoisotopic): 837.3962 | AlogP: 3.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 191.05 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 7.07 | CX LogP: 3.81 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.13 | Np Likeness Score: -0.60 |
References
| 1. Xie S, Sun Y, Liu Y, Li X, Li X, Zhong W, Zhan F, Zhu J, Yao H, Yang DH, Chen ZS, Xu J, Xu S.. (2021) Development of Alectinib-Based PROTACs as Novel Potent Degraders of Anaplastic Lymphoma Kinase (ALK)., 64 (13.0): [PMID:34176264] [10.1021/acs.jmedchem.1c00270] |
Source
Source(1):