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N-cyclopropyl-N-(4-((4-((6-(((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)-6-oxohexyl)carbamoyl)phenyl)carbamoyl)benzyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide ID: ALA5188469
PubChem CID: 168280015
Max Phase: Preclinical
Molecular Formula: C55H62N8O9S
Molecular Weight: 1011.21
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)c2ccc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)cc2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C55H62N8O9S/c1-33-48(73-32-58-33)36-13-9-34(10-14-36)28-57-52(69)44-27-42(64)30-63(44)54(71)49(55(2,3)4)61-46(65)8-6-5-7-25-56-50(67)37-17-20-40(21-18-37)59-51(68)38-15-11-35(12-16-38)29-62(41-22-23-41)53(70)39-19-24-43-45(26-39)72-31-47(66)60-43/h9-21,24,26,32,41-42,44,49,64H,5-8,22-23,25,27-31H2,1-4H3,(H,56,67)(H,57,69)(H,59,68)(H,60,66)(H,61,65)/t42-,44+,49-/m1/s1
Standard InChI Key: MQTNDHGJHWJSKL-HVXOEICGSA-N
Molfile:
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 1011.21Molecular Weight (Monoisotopic): 1010.4360AlogP: ┄#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. Meng F, Xu C, Park KS, Kaniskan HÜ, Wang GG, Jin J.. (2022) Discovery of a First-in-Class Degrader for Nuclear Receptor Binding SET Domain Protein 2 (NSD2) and Ikaros/Aiolos., 65 (15.0): [PMID:35895319 ] [10.1021/acs.jmedchem.2c00807 ]
