5-(6-(4-(cyclopropylmethyl)piperazin-1-yl)-2-methylpyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(N-ethylcyclopropanecarboxamido)-2-methylbenzamide

ID: ALA4862681

Chembl Id: CHEMBL4862681

PubChem CID: 135249120

Max Phase: Preclinical

Molecular Formula: C36H46N6O3

Molecular Weight: 610.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C

Standard InChI:  InChI=1S/C36H46N6O3/c1-6-42(36(45)27-9-10-27)32-19-28(18-30(24(32)4)34(43)37-20-31-22(2)17-23(3)38-35(31)44)29-11-12-33(39-25(29)5)41-15-13-40(14-16-41)21-26-7-8-26/h11-12,17-19,26-27H,6-10,13-16,20-21H2,1-5H3,(H,37,43)(H,38,44)

Standard InChI Key:  JQCQAOKPLACZCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4862681

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 610.80

Molecular Weight (Monoisotopic): 610.3631

AlogP: 4.90

#Rotatable Bonds: 10

Polar Surface Area: 101.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 8.27

CX LogP: 3.79

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.34

Np Likeness Score: -1.53

References

1. Zhou B, Liang X, Mei H, Qi S, Jiang Z, Wang A, Zou F, Liu Q, Liu J, Wang W, Hu C, Chen Y, Wang Z, Wang B, Wang L, Liu J, Liu Q..  (2021)  Discovery of IHMT-EZH2-115 as a Potent and Selective Enhancer of Zeste Homolog 2 (EZH2) Inhibitor for the Treatment of B-Cell Lymphomas.,  64  (20.0): [PMID:34664960] [10.1021/acs.jmedchem.1c01154]

Source

Source(1):

• Scientific Literature