2-cyclopropyl-6-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-methylbenzofuran-4-carboxamide

ID: ALA4165937

Chembl Id: CHEMBL4165937

PubChem CID: 145956125

Max Phase: Preclinical

Molecular Formula: C28H35N3O5

Molecular Weight: 493.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(c1cc2oc(C3CC3)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C28H35N3O5/c1-5-31(19-8-10-35-11-9-19)22-14-25-20(13-23(36-25)18-6-7-18)26(17(22)3)28(33)29-15-21-24(34-4)12-16(2)30-27(21)32/h12-14,18-19H,5-11,15H2,1-4H3,(H,29,33)(H,30,32)

Standard InChI Key:  RDTWWOGVLSHQRK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4165937

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Associated Targets(Human)

EZH1 Tchem EZH1/SUZ12/EED/AEBP2/RBBP4 complex (29 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: Small moleculeTopical: 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: 493.60Molecular Weight (Monoisotopic): 493.2577AlogP: 4.56#Rotatable Bonds: 8
Polar Surface Area: 96.80Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.15CX Basic pKa: 3.45CX LogP: 2.34CX LogD: 2.34
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.48Np Likeness Score: -0.71

References

1. Lu B, Shen X, Zhang L, Liu D, Zhang C, Cao J, Shen R, Zhang J, Wang D, Wan H, Xu Z, Ho MH, Zhang M, Zhang L, He F, Tao W..  (2018)  Discovery of EBI-2511: A Highly Potent and Orally Active EZH2 Inhibitor for the Treatment of Non-Hodgkin's Lymphoma.,  (2): [PMID:29456795] [10.1021/acsmedchemlett.7b00437]

Source