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

ID: ALA4165441

Chembl Id: CHEMBL4165441

PubChem CID: 145952848

Max Phase: Preclinical

Molecular Formula: C22H18BrNO4

Molecular Weight: 440.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)Nc2ccc(CC3=CC(=O)O/C3=C/Br)cc2)cc1

Standard InChI:  InChI=1S/C22H18BrNO4/c1-27-19-9-4-15(5-10-19)6-11-21(25)24-18-7-2-16(3-8-18)12-17-13-22(26)28-20(17)14-23/h2-11,13-14H,12H2,1H3,(H,24,25)/b11-6+,20-14+

Standard InChI Key:  IRXOIBGTAFMKJR-TXIFXDJNSA-N

Alternative Forms

1. Parent:

   

   ALA4165441

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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: 440.29

Molecular Weight (Monoisotopic): 439.0419

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: 0.38

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