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

ID: ALA4160121

Chembl Id: CHEMBL4160121

PubChem CID: 145959640

Max Phase: Preclinical

Molecular Formula: C21H15Br2NO3

Molecular Weight: 489.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)Nc1ccc(CC2=CC(=O)OC2=C(Br)Br)cc1

Standard InChI:  InChI=1S/C21H15Br2NO3/c22-21(23)20-16(13-19(26)27-20)12-15-6-9-17(10-7-15)24-18(25)11-8-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,25)/b11-8+

Standard InChI Key:  AYJKMDUTYOPDFV-DHZHZOJOSA-N

Alternative Forms

1. Parent:

   

   ALA4160121

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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: 489.16

Molecular Weight (Monoisotopic): 486.9419

AlogP: 5.32

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: 0.27

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