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Methyl ((1S,2R)-2-((S)-2-(Azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-((1-(4-((1-((E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl)azetidin-3-yl)sulfonyl)phenyl)azetidin-3-yl)methyl)piperidin-4-yl)ethyl)cyclopentyl)carbamate ID: ALA4527504
PubChem CID: 139549815
Max Phase: Preclinical
Molecular Formula: C45H62F2N6O5S
Molecular Weight: 837.09
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CCC(F)CC5)C4)cc3)C2)CC1
Standard InChI: InChI=1S/C45H62F2N6O5S/c1-58-44(55)48-42-9-3-8-41(42)45(32-51-20-5-21-51,35-6-2-7-37(47)26-35)34-15-22-50(23-16-34)27-33-28-52(29-33)38-11-13-39(14-12-38)59(56,57)40-30-53(31-40)43(54)10-4-19-49-24-17-36(46)18-25-49/h2,4,6-7,10-14,26,33-34,36,40-42H,3,5,8-9,15-25,27-32H2,1H3,(H,48,55)/b10-4+/t41-,42-,45-/m0/s1
Standard InChI Key: SHFFOJKRNFQNPE-JWXKIEKXSA-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: 837.09Molecular Weight (Monoisotopic): 836.4470AlogP: 5.12#Rotatable Bonds: 14Polar Surface Area: 105.74Molecular Species: BASEHBA: 9HBD: 1#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 3CX Acidic pKa: ┄CX Basic pKa: 8.94CX LogP: 3.98CX LogD: 1.91Aromatic Rings: 2Heavy Atoms: 59QED Weighted: 0.26Np Likeness Score: -1.03
References 1. Xu S, Aguilar A, Huang L, Xu T, Zheng K, McEachern D, Przybranowski S, Foster C, Zawacki K, Liu Z, Chinnaswamy K, Stuckey J, Wang S.. (2020) Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin-MLL Interaction with Strong In Vivo Antitumor Activity., 63 (9): [PMID:32338903 ] [10.1021/acs.jmedchem.0c00547 ]
