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

ID: ALA3770109

Chembl Id: CHEMBL3770109

PubChem CID: 127028788

Max Phase: Preclinical

Molecular Formula: C24H32ClN3O3

Molecular Weight: 445.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1ccc(Cl)c(C(=O)N(C)Cc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C24H32ClN3O3/c1-6-28(18-9-11-31-12-10-18)21-8-7-20(25)22(17(21)4)24(30)27(5)14-19-15(2)13-16(3)26-23(19)29/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,26,29)

Standard InChI Key:  WDZUNQLOTKLHKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770109

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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: 445.99

Molecular Weight (Monoisotopic): 445.2132

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 65.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.62

CX Basic pKa: 4.21

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.72

Np Likeness Score: -1.33

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