3-(4-bromophenyl)-5-(hydroxymethyl)-4-(4-methylphenyl)-2,5-dihydrofuran-2-one

ID: ALA4289347

Chembl Id: CHEMBL4289347

PubChem CID: 145987965

Max Phase: Preclinical

Molecular Formula: C18H15BrO3

Molecular Weight: 359.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2CO)cc1

Standard InChI:  InChI=1S/C18H15BrO3/c1-11-2-4-12(5-3-11)16-15(10-20)22-18(21)17(16)13-6-8-14(19)9-7-13/h2-9,15,20H,10H2,1H3

Standard InChI Key:  QHGCEYUQDUSLBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289347

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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: 359.22

Molecular Weight (Monoisotopic): 358.0205

AlogP: 3.59

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.82

CX Basic pKa:

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: 0.30

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