N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(ethyl(tetrahydro-2H-pyra-n-4-yl)amino)-5-methylbenzo[b]thiophene-4-carboxamide

ID: ALA4167587

Chembl Id: CHEMBL4167587

PubChem CID: 145954085

Max Phase: Preclinical

Molecular Formula: C25H31N3O3S

Molecular Weight: 453.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1cc2sccc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C25H31N3O3S/c1-5-28(18-6-9-31-10-7-18)21-13-22-19(8-11-32-22)23(17(21)4)25(30)26-14-20-15(2)12-16(3)27-24(20)29/h8,11-13,18H,5-7,9-10,14H2,1-4H3,(H,26,30)(H,27,29)

Standard InChI Key:  HSSZJJJBEMDIKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4167587

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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: 453.61

Molecular Weight (Monoisotopic): 453.2086

AlogP: 4.45

#Rotatable Bonds: 6

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 4.17

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.39

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