1-(4-methoxybenzyl)-4-(3-(9H-carbazol-9-yl)propoxy)pyridin-2(1H)-one

ID: ALA260257

Chembl Id: CHEMBL260257

PubChem CID: 44449661

Max Phase: Preclinical

Molecular Formula: C28H26N2O3

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ccc(OCCCn3c4ccccc4c4ccccc43)cc2=O)cc1

Standard InChI:  InChI=1S/C28H26N2O3/c1-32-22-13-11-21(12-14-22)20-29-17-15-23(19-28(29)31)33-18-6-16-30-26-9-4-2-7-24(26)25-8-3-5-10-27(25)30/h2-5,7-15,17,19H,6,16,18,20H2,1H3

Standard InChI Key:  KQBWZCYCTLKATL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA260257

   4-(3-Carbazol-9-ylpropoxy)-1-[(4-methoxyphenyl)methyl]pyridin-2-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: 438.53

Molecular Weight (Monoisotopic): 438.1943

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 45.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -0.87

References

1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP..  (2008)  Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase.,  18  (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004]

Source

Source(1):

• Scientific Literature