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4-(5-((S)-1-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylamino)-5-oxopent-1-ynyl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide ID: ALA4476157
PubChem CID: 155538230
Max Phase: Preclinical
Molecular Formula: C43H49N7O8S
Molecular Weight: 823.97
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#CCCC(=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/C43H49N7O8S/c1-24-37(59-23-47-24)26-12-10-25(11-13-26)19-45-40(55)33-16-29(51)21-50(33)42(56)38(43(2,3)4)49-35(52)9-7-6-8-27-20-46-41(58-22-28-14-15-36(53)48-28)31-18-34(57-5)32(39(44)54)17-30(27)31/h10-13,17-18,20,23,28-29,33,38,51H,7,9,14-16,19,21-22H2,1-5H3,(H2,44,54)(H,45,55)(H,48,53)(H,49,52)/t28-,29+,33-,38+/m0/s1
Standard InChI Key: WIJWOWHWMMGKFU-QKGLTYJTSA-N
Molfile:
RDKit 2D
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13.7245 -17.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1147 -16.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.8219 -19.5521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3774 -18.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9688 -18.2254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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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: 823.97Molecular Weight (Monoisotopic): 823.3363AlogP: 3.37#Rotatable Bonds: 13Polar Surface Area: 215.17Molecular Species: NEUTRALHBA: 11HBD: 5#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.02CX Basic pKa: 2.65CX LogP: 1.63CX LogD: 1.63Aromatic Rings: 4Heavy Atoms: 59QED Weighted: 0.12Np Likeness Score: -0.38
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 ]
