3-bromo-4-(2,4-difluorobenzyloxy)-1-(4-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one

ID: ALA1078665

Chembl Id: CHEMBL1078665

PubChem CID: 22050722

Max Phase: Preclinical

Molecular Formula: C23H23BrF2N2O2

Molecular Weight: 477.35

Molecule Type: Small molecule

Names and Identifiers

Synonyms: PHA-745052 | CHEMBL1078665|PHA-745052|SCHEMBL4382841|BDBM50310984|PD084333|3-bromo-4-(2,4-difluorobenzyloxy)-1-(4-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one

Canonical SMILES:  Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1

Standard InChI:  InChI=1S/C23H23BrF2N2O2/c1-15-10-21(30-14-18-8-9-19(25)11-20(18)26)22(24)23(29)28(15)13-17-6-4-16(5-7-17)12-27(2)3/h4-11H,12-14H2,1-3H3

Standard InChI Key:  DHXKHAXDIKGJKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1078665

   3-bromo-4-(2,4-difluorobenzyloxy)-1-(4-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one

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: 477.35

Molecular Weight (Monoisotopic): 476.0911

AlogP: 4.89

#Rotatable Bonds: 7

Polar Surface Area: 34.47

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.84

CX LogP: 4.66

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.48

References

1. Selness SR, Devraj RV, Monahan JB, Boehm TL, Walker JK, Devadas B, Durley RC, Kurumbail R, Shieh H, Xing L, Hepperle M, Rucker PV, Jerome KD, Benson AG, Marrufo LD, Madsen HM, Hitchcock J, Owen TJ, Christie L, Promo MA, Hickory BS, Alvira E, Naing W, Blevis-Bal R..  (2009)  Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.,  19  (20): [PMID:19751974] [10.1016/j.bmcl.2009.08.082]

2. Jerome KD, Hepperle ME, Walker JK, Xing L, Devraj RV, Benson AG, Baldus JE, Selness SR..  (2010)  Discovery of 5-substituted-N-arylpyridazinones as inhibitors of p38 MAP kinase.,  20  (10): [PMID:20395140] [10.1016/j.bmcl.2010.03.088]

Source

Source(1):

• Scientific Literature