(2S,4R)-1-((R)-2-(5-(3-(5-(5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)-6-methylpyridin-2-yl)propanamido)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5275319

Chembl Id: CHEMBL5275319

Max Phase: Preclinical

Molecular Formula: C50H58FN11O6S

Molecular Weight: 960.15

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(CCC(=O)NCCCCC(=O)N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12

Standard InChI:  InChI=1S/C50H58FN11O6S/c1-29-35(38-25-55-49(62-27-57-60-46(38)62)54-24-37-36-19-21-68-41(36)17-16-39(37)51)15-13-33(58-29)14-18-42(64)52-20-7-6-8-43(65)59-45(50(3,4)5)48(67)61-26-34(63)22-40(61)47(66)53-23-31-9-11-32(12-10-31)44-30(2)56-28-69-44/h9-13,15-17,25,27-28,34,40,45,63H,6-8,14,18-24,26H2,1-5H3,(H,52,64)(H,53,66)(H,54,55)(H,59,65)/t34-,40+,45+/m1/s1

Standard InChI Key:  CQSOTYMFUWTIIR-ANFBDSDOSA-N

Alternative Forms

  1. Parent:

    ALA5275319

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Associated Targets(Human)

EED Tchem Polycomb protein EED (645 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KARPAS-422 (454 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 960.15Molecular Weight (Monoisotopic): 959.4276AlogP: 5.64#Rotatable Bonds: 18
Polar Surface Area: 217.96Molecular Species: NEUTRALHBA: 14HBD: 5
#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 5#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.56CX Basic pKa: 4.71CX LogP: 1.78CX LogD: 1.78
Aromatic Rings: 6Heavy Atoms: 69QED Weighted: 0.07Np Likeness Score: -0.74

References

1. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source