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ID: ALA4169769
Max Phase: Preclinical
Molecular Formula: C46H54ClN9O8S
Molecular Weight: 928.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
Standard InChI: InChI=1S/C46H54ClN9O8S/c1-26(2)64-37-23-31(28(5)22-35(37)52-46-50-24-32(47)42(53-46)51-33-11-7-8-13-38(33)65(62,63)27(3)4)29-16-20-55(21-17-29)25-39(57)49-19-18-48-34-12-9-10-30-41(34)45(61)56(43(30)59)36-14-15-40(58)54(6)44(36)60/h7-13,22-24,26-27,29,36,48H,14-21,25H2,1-6H3,(H,49,57)(H2,50,51,52,53)
Standard InChI Key: HJWZPCMLACDWSI-UHFFFAOYSA-N
Associated Targets(Human)
ALK tyrosine kinase receptor 7132 Activities
Cereblon/NPM/ALK 56 Activities
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Cereblon/EML4/ALK 71 Activities
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SU-DHL-1 173 Activities
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NCI-H2228 1030 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 928.51 | Molecular Weight (Monoisotopic): 927.3505 | AlogP: 6.05 | #Rotatable Bonds: 16 |
| Polar Surface Area: 212.34 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 7.52 | CX LogP: 5.43 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 65 | QED Weighted: 0.07 | Np Likeness Score: -1.23 |
References
| 1. Zhang C, Han XR, Yang X, Jiang B, Liu J, Xiong Y, Jin J.. (2018) Proteolysis Targeting Chimeras (PROTACs) of Anaplastic Lymphoma Kinase (ALK)., 151 [PMID:29627725] [10.1016/j.ejmech.2018.03.071] |
Source
Source(1):