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

ID: ALA4169762

Chembl Id: CHEMBL4169762

PubChem CID: 145954657

Max Phase: Preclinical

Molecular Formula: C32H44N4O4

Molecular Weight: 548.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O

Standard InChI:  InChI=1S/C32H44N4O4/c1-6-24-27(36(7-2)23-10-14-39-15-11-23)18-29-25(17-28(40-29)22-8-12-35(5)13-9-22)30(24)32(38)33-19-26-20(3)16-21(4)34-31(26)37/h16-18,22-23H,6-15,19H2,1-5H3,(H,33,38)(H,34,37)

Standard InChI Key:  RNOUJORPHZOBFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4169762

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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: 548.73

Molecular Weight (Monoisotopic): 548.3363

AlogP: 5.04

#Rotatable Bonds: 8

Polar Surface Area: 90.81

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.64

CX Basic pKa: 8.78

CX LogP: 3.02

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: -0.90

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