(2S,4R)-1-((R)-2-(2-(4-(2-(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)ethoxy)phenoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5287008

Chembl Id: CHEMBL5287008

Max Phase: Preclinical

Molecular Formula: C55H60FN11O8S

Molecular Weight: 1054.22

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(CCC(=O)NCCOc2ccc(OCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12

Standard InChI:  InChI=1S/C55H60FN11O8S/c1-32-40(43-27-60-54(67-30-62-65-51(43)67)59-26-42-41-20-22-74-46(41)18-17-44(42)56)16-10-36(63-32)11-19-47(69)57-21-23-73-38-12-14-39(15-13-38)75-29-48(70)64-50(55(3,4)5)53(72)66-28-37(68)24-45(66)52(71)58-25-34-6-8-35(9-7-34)49-33(2)61-31-76-49/h6-10,12-18,27,30-31,37,45,50,68H,11,19-26,28-29H2,1-5H3,(H,57,69)(H,58,71)(H,59,60)(H,64,70)/t37-,45+,50+/m1/s1

Standard InChI Key:  FSFJUWLIBSALJI-JFJSFLDJSA-N

Alternative Forms

  1. Parent:

    ALA5287008

    ---

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: 1054.22Molecular Weight (Monoisotopic): 1053.4331AlogP: #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. 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