5-chloro-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-N-((1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)benzamide

ID: ALA3770154

Chembl Id: CHEMBL3770154

PubChem CID: 90151485

Max Phase: Preclinical

Molecular Formula: C24H32ClN3O3

Molecular Weight: 445.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C24H32ClN3O3/c1-6-28(19-7-9-31-10-8-19)22-13-18(25)12-20(17(22)4)23(29)26-14-21-15(2)11-16(3)27(5)24(21)30/h11-13,19H,6-10,14H2,1-5H3,(H,26,29)

Standard InChI Key:  ZWVYIFCQFKXAMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770154

   5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1,4,6-trimethyl-2-oxopyridin-3-yl)methyl]benzamide

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: 445.99

Molecular Weight (Monoisotopic): 445.2132

AlogP: 3.90

#Rotatable Bonds: 6

Polar Surface Area: 63.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.02

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.73

Np Likeness Score: -1.24

References

1. Kuntz KW, Campbell JE, Keilhack H, Pollock RM, Knutson SK, Porter-Scott M, Richon VM, Sneeringer CJ, Wigle TJ, Allain CJ, Majer CR, Moyer MP, Copeland RA, Chesworth R..  (2016)  The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of Tazemetostat.,  59  (4): [PMID:26769278] [10.1021/acs.jmedchem.5b01501]

Source

Source(1):

• Scientific Literature