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

ID: ALA4162406

Chembl Id: CHEMBL4162406

PubChem CID: 145962295

Max Phase: Preclinical

Molecular Formula: C25H28F3N3O4

Molecular Weight: 491.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1cc2occc2c(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C25H28F3N3O4/c1-4-31(16-5-8-34-9-6-16)20-12-21-17(7-10-35-21)22(15(20)3)24(33)29-13-18-19(25(26,27)28)11-14(2)30-23(18)32/h7,10-12,16H,4-6,8-9,13H2,1-3H3,(H,29,33)(H,30,32)

Standard InChI Key:  JFONWYWBVOYASL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162406

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 491.51

Molecular Weight (Monoisotopic): 491.2032

AlogP: 4.69

#Rotatable Bonds: 6

Polar Surface Area: 87.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.27

CX Basic pKa: 3.43

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -0.86

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.,  9  (2): [PMID:29456795] [10.1021/acsmedchemlett.7b00437]

Source

Source(1):

• Scientific Literature