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

ID: ALA4286357

Chembl Id: CHEMBL4286357

PubChem CID: 145992654

Max Phase: Preclinical

Molecular Formula: C18H13BrCl2O4

Molecular Weight: 444.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OC(CO)(CO)C(c2ccc(Br)cc2)=C1c1cccc(Cl)c1Cl

Standard InChI:  InChI=1S/C18H13BrCl2O4/c19-11-6-4-10(5-7-11)15-14(12-2-1-3-13(20)16(12)21)17(24)25-18(15,8-22)9-23/h1-7,22-23H,8-9H2

Standard InChI Key:  JCUMNGISGQJVOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4286357

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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: 444.11

Molecular Weight (Monoisotopic): 441.9374

AlogP: 3.95

#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: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -0.05

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