N-(4-((2-(Dibromomethylene)-5-oxo-2,5-dihydrofuran-3-yl)methyl)phenyl)-3-(4-methoxyphenyl)acrylamide

ID: ALA4173356

Chembl Id: CHEMBL4173356

PubChem CID: 145950791

Max Phase: Preclinical

Molecular Formula: C22H17Br2NO4

Molecular Weight: 519.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)Nc2ccc(CC3=CC(=O)OC3=C(Br)Br)cc2)cc1

Standard InChI:  InChI=1S/C22H17Br2NO4/c1-28-18-9-4-14(5-10-18)6-11-19(26)25-17-7-2-15(3-8-17)12-16-13-20(27)29-21(16)22(23)24/h2-11,13H,12H2,1H3,(H,25,26)/b11-6+

Standard InChI Key:  IQKRYADJDLKPCG-IZZDOVSWSA-N

Alternative Forms

1. Parent:

   

   ALA4173356

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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: 519.19

Molecular Weight (Monoisotopic): 516.9524

AlogP: 5.33

#Rotatable Bonds: 6

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: 0.25

References

1. Xu XJ, Wang F, Zeng T, Lin J, Liu J, Chang YQ, Sun PH, Chen WM..  (2018)  4-arylamidobenzyl substituted 5-bromomethylene-2(5H)-furanones for chronic bacterial infection.,  144  [PMID:29268132] [10.1016/j.ejmech.2017.11.085]

Source

Source(1):

• Scientific Literature