3-(4-bromophenyl)-4-phenyl-2,5-dihydrofuran-2-one

ID: ALA4279480

Chembl Id: CHEMBL4279480

PubChem CID: 145979408

Max Phase: Preclinical

Molecular Formula: C16H11BrO2

Molecular Weight: 315.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OCC(c2ccccc2)=C1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C16H11BrO2/c17-13-8-6-12(7-9-13)15-14(10-19-16(15)18)11-4-2-1-3-5-11/h1-9H,10H2

Standard InChI Key:  JVTMNYMTFHMRDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279480

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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: 315.17

Molecular Weight (Monoisotopic): 313.9942

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.39

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: 0.36

References

1. Horký P, Voráčová M, Konečná K, Sedlák D, Bartůněk P, Vacek J, Kuneš J, Pour M..  (2018)  Nontoxic combretafuranone analogues with high in vitro antibacterial activity.,  143  [PMID:29223099] [10.1016/j.ejmech.2017.11.078]

Source

Source(1):

• Scientific Literature