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

ID: ALA4288600

Chembl Id: CHEMBL4288600

PubChem CID: 145990108

Max Phase: Preclinical

Molecular Formula: C19H16Cl2O5

Molecular Weight: 395.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=C(c3cccc(Cl)c3Cl)C(=O)OC2(CO)CO)cc1

Standard InChI:  InChI=1S/C19H16Cl2O5/c1-25-12-7-5-11(6-8-12)16-15(13-3-2-4-14(20)17(13)21)18(24)26-19(16,9-22)10-23/h2-8,22-23H,9-10H2,1H3

Standard InChI Key:  VVTNPLYUXCIKSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4288600

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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: 395.24

Molecular Weight (Monoisotopic): 394.0375

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.90

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

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