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4-(6-((S)-1-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-6-oxohex-1-ynyl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide ID: ALA4474640
PubChem CID: 155537235
Max Phase: Preclinical
Molecular Formula: C44H51N7O8S
Molecular Weight: 838.00
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O
Standard InChI: InChI=1S/C44H51N7O8S/c1-25-38(60-24-48-25)27-13-11-26(12-14-27)20-46-41(56)34-17-30(52)22-51(34)43(57)39(44(2,3)4)50-36(53)10-8-6-7-9-28-21-47-42(59-23-29-15-16-37(54)49-29)32-19-35(58-5)33(40(45)55)18-31(28)32/h11-14,18-19,21,24,29-30,34,39,52H,6,8,10,15-17,20,22-23H2,1-5H3,(H2,45,55)(H,46,56)(H,49,54)(H,50,53)/t29-,30+,34-,39+/m0/s1
Standard InChI Key: WLGYLLMBDVTXGV-LAZPJEFXSA-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: 838.00Molecular Weight (Monoisotopic): 837.3520AlogP: 3.76#Rotatable Bonds: 14Polar Surface Area: 215.17Molecular Species: NEUTRALHBA: 11HBD: 5#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.13CX Basic pKa: 2.65CX LogP: 2.08CX LogD: 2.08Aromatic Rings: 4Heavy Atoms: 60QED Weighted: 0.09Np Likeness Score: -0.35
References 1. Nunes J, McGonagle GA, Eden J, Kiritharan G, Touzet M, Lewell X, Emery J, Eidam H, Harling JD, Anderson NA.. (2019) Targeting IRAK4 for Degradation with PROTACs., 10 (7): [PMID:31312412 ] [10.1021/acsmedchemlett.9b00219 ]
