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4-(13-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-13-oxotridec-1-yn-1-yl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide ID: ALA4448950
PubChem CID: 155520435
Max Phase: Preclinical
Molecular Formula: C51H65N7O8S
Molecular Weight: 936.19
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#CCCCCCCCCCCC(=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/C51H65N7O8S/c1-32-45(67-31-55-32)34-20-18-33(19-21-34)27-53-48(63)41-24-37(59)29-58(41)50(64)46(51(2,3)4)57-43(60)17-15-13-11-9-7-6-8-10-12-14-16-35-28-54-49(66-30-36-22-23-44(61)56-36)39-26-42(65-5)40(47(52)62)25-38(35)39/h18-21,25-26,28,31,36-37,41,46,59H,6-13,15,17,22-24,27,29-30H2,1-5H3,(H2,52,62)(H,53,63)(H,56,61)(H,57,60)/t36-,37+,41-,46+/m0/s1
Standard InChI Key: DFCKZXBDTTURLE-ABFWCBLXSA-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: 936.19Molecular Weight (Monoisotopic): 935.4615AlogP: 6.49#Rotatable Bonds: 21Polar Surface Area: 215.17Molecular Species: NEUTRALHBA: 11HBD: 5#RO5 Violations: 3HBA (Lipinski): 15HBD (Lipinski): 6#RO5 Violations (Lipinski): 4CX Acidic pKa: 12.51CX Basic pKa: 2.65CX LogP: 5.19CX LogD: 5.19Aromatic Rings: 4Heavy Atoms: 67QED Weighted: 0.05Np Likeness Score: -0.28
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 ]
