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

ID: ALA4161444

Chembl Id: CHEMBL4161444

PubChem CID: 135332289

Max Phase: Preclinical

Molecular Formula: C32H44N4O5

Molecular Weight: 564.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCCCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O

Standard InChI:  InChI=1S/C32H44N4O5/c1-5-24-27(36(6-2)22-10-14-40-15-11-22)18-29-25(17-23(41-29)20-35-12-8-7-9-13-35)30(24)32(38)33-19-26-28(39-4)16-21(3)34-31(26)37/h16-18,22H,5-15,19-20H2,1-4H3,(H,33,38)(H,34,37)

Standard InChI Key:  QPPMMEVJOAYDNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161444

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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: 564.73

Molecular Weight (Monoisotopic): 564.3312

AlogP: 4.92

#Rotatable Bonds: 10

Polar Surface Area: 100.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.15

CX Basic pKa: 8.49

CX LogP: 2.87

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: -0.92

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