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

ID: ALA4161417

Chembl Id: CHEMBL4161417

PubChem CID: 145959669

Max Phase: Preclinical

Molecular Formula: C20H15BrFNO3

Molecular Weight: 416.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(F)cc1)Nc1ccc(CC2=CC(=O)O/C2=C/Br)cc1

Standard InChI:  InChI=1S/C20H15BrFNO3/c21-12-18-15(11-20(25)26-18)9-13-3-7-17(8-4-13)23-19(24)10-14-1-5-16(22)6-2-14/h1-8,11-12H,9-10H2,(H,23,24)/b18-12+

Standard InChI Key:  OKFMWDPARBLPTN-LDADJPATSA-N

Alternative Forms

1. Parent:

   

   ALA4161417

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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: 416.25

Molecular Weight (Monoisotopic): 415.0219

AlogP: 4.27

#Rotatable Bonds: 5

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: 13.96

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.20

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