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

ID: ALA4166556

Chembl Id: CHEMBL4166556

PubChem CID: 145953576

Max Phase: Preclinical

Molecular Formula: C23H21Br2NO6

Molecular Weight: 567.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)Nc2ccc(CC3=CC(=O)OC3=C(Br)Br)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H21Br2NO6/c1-29-17-9-14(10-18(30-2)22(17)31-3)11-19(27)26-16-6-4-13(5-7-16)8-15-12-20(28)32-21(15)23(24)25/h4-7,9-10,12H,8,11H2,1-3H3,(H,26,27)

Standard InChI Key:  YACOQWQFWYFVFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4166556

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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: 567.23

Molecular Weight (Monoisotopic): 564.9736

AlogP: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: 0.13

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