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8-(4-(4-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)glycyl)piperazin-1-yl)piperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[hicarbazole-3-carbonitrile ID: ALA4865374
PubChem CID: 141762676
Max Phase: Preclinical
Molecular Formula: C45H46N8O6
Molecular Weight: 794.91
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C45H46N8O6/c1-4-26-21-30-31(45(2,3)41-39(40(30)56)28-9-8-25(23-46)20-33(28)48-41)22-35(26)51-14-12-27(13-15-51)50-16-18-52(19-17-50)37(55)24-47-32-7-5-6-29-38(32)44(59)53(43(29)58)34-10-11-36(54)49-42(34)57/h5-9,20-22,27,34,47-48H,4,10-19,24H2,1-3H3,(H,49,54,57)
Standard InChI Key: VYAVALFZAUHAMN-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 794.91Molecular Weight (Monoisotopic): 794.3540AlogP: 4.10#Rotatable Bonds: 7Polar Surface Area: 179.02Molecular Species: NEUTRALHBA: 10HBD: 3#RO5 Violations: 1HBA (Lipinski): 14HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.48CX Basic pKa: 6.89CX LogP: 4.02CX LogD: 3.90Aromatic Rings: 4Heavy Atoms: 59QED Weighted: 0.23Np Likeness Score: -0.47
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 ] 2. 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 ]
