2-(((6-fluoro-2,3-dihydrobenzofuran-4-yl)methyl-D2)amino)-3-methyl-5-(2-methylpyridin-3-yl)pyrimidin-4(3H)-one

ID: ALA5268403

Chembl Id: CHEMBL5268403

Max Phase: Preclinical

Molecular Formula: C20H19FN4O2

Molecular Weight: 366.40

Associated Items:

Names and Identifiers

Canonical SMILES:  [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)n1C)c1cc(F)cc2c1CCO2

Standard InChI:  InChI=1S/C20H19FN4O2/c1-12-15(4-3-6-22-12)17-11-24-20(25(2)19(17)26)23-10-13-8-14(21)9-18-16(13)5-7-27-18/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,23,24)/i10D2

Standard InChI Key:  OGOUVLSDYPCCGO-KBMKNGFXSA-N

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
Pfeiffer (261 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: 366.40Molecular Weight (Monoisotopic): 366.1492AlogP: 2.84#Rotatable Bonds: 4
Polar Surface Area: 69.04Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.40CX LogP: 2.05CX LogD: 2.05
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.77Np Likeness Score: -0.84

References

1. Tomassi S, Romanelli A, Zwergel C, Valente S, Mai A..  (2021)  Polycomb Repressive Complex 2 Modulation through the Development of EZH2-EED Interaction Inhibitors and EED Binders.,  64  (16.0): [PMID:34351144] [10.1021/acs.jmedchem.1c00226]

Source