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(2S,4R)-1-((S)-2-(6-(4-(1-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-8-yl)piperidin-4-yl)piperazin-1-yl)-6-oxohexanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide ID: ALA4862960
PubChem CID: 164618731
Max Phase: Preclinical
Molecular Formula: C58H71N9O6S
Molecular Weight: 1022.33
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCCCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Standard InChI: InChI=1S/C58H71N9O6S/c1-8-38-28-43-44(58(6,7)53-50(51(43)71)42-18-15-37(31-59)27-45(42)62-53)30-46(38)65-21-19-40(20-22-65)64-23-25-66(26-24-64)49(70)12-10-9-11-48(69)63-54(57(3,4)5)56(73)67-33-41(68)29-47(67)55(72)60-32-36-13-16-39(17-14-36)52-35(2)61-34-74-52/h13-18,27-28,30,34,40-41,47,54,62,68H,8-12,19-26,29,32-33H2,1-7H3,(H,60,72)(H,63,69)/t41-,47+,54+/m1/s1
Standard InChI Key: JOQZWUYDRUKKKX-SORDQIAYSA-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: 1022.33Molecular Weight (Monoisotopic): 1021.5248AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
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 ]
