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

ID: ALA4281465

Chembl Id: CHEMBL4281465

PubChem CID: 145979257

Max Phase: Preclinical

Molecular Formula: C19H17BrO4

Molecular Weight: 389.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2(CO)CO)cc1

Standard InChI:  InChI=1S/C19H17BrO4/c1-12-2-4-14(5-3-12)17-16(13-6-8-15(20)9-7-13)18(23)24-19(17,10-21)11-22/h2-9,21-22H,10-11H2,1H3

Standard InChI Key:  UUGBLYOVBYQORJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4281465

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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: 389.25

Molecular Weight (Monoisotopic): 388.0310

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.90

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 0.25

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