| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193329
Max Phase: Preclinical
Molecular Formula: C43H43N7O5
Molecular Weight: 737.86
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C43H43N7O5/c1-4-25-21-29-30(43(2,3)39-37(38(29)52)27-9-8-24(23-44)20-31(27)45-39)22-34(25)48-14-12-26(13-15-48)47-16-18-49(19-17-47)32-7-5-6-28-36(32)42(55)50(41(28)54)33-10-11-35(51)46-40(33)53/h5-9,20-22,26,33,45H,4,10-19H2,1-3H3,(H,46,51,53)
Standard InChI Key: IAUCKZOLLOTUCZ-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: 737.86 | Molecular Weight (Monoisotopic): 737.3326 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 149.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 7.41 | CX LogP: 4.89 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.28 | Np Likeness Score: -0.23 |
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):