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

ID: ALA4167371

Chembl Id: CHEMBL4167371

PubChem CID: 145955003

Max Phase: Preclinical

Molecular Formula: C21H18BrNO3

Molecular Weight: 412.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)Nc1ccc(CC2=CC(=O)O/C2=C/Br)cc1

Standard InChI:  InChI=1S/C21H18BrNO3/c22-14-19-17(13-21(25)26-19)12-16-6-9-18(10-7-16)23-20(24)11-8-15-4-2-1-3-5-15/h1-7,9-10,13-14H,8,11-12H2,(H,23,24)/b19-14+

Standard InChI Key:  KJAIEBUGOKDTKE-XMHGGMMESA-N

Alternative Forms

1. Parent:

   

   ALA4167371

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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: 412.28

Molecular Weight (Monoisotopic): 411.0470

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: 0.23

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