ID: ALA57774

Max Phase: Preclinical

Molecular Formula: C11H8Cl2O2

Molecular Weight: 243.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1

Standard InChI:  InChI=1S/C11H8Cl2O2/c1-6-4-8(11(14)15-6)7-2-3-9(12)10(13)5-7/h2-6H,1H3

Standard InChI Key:  CAHIYFYECGBERB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 243.09

Molecular Weight (Monoisotopic): 241.9901

AlogP: 3.32

#Rotatable Bonds: 1

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: 13.60

CX Basic pKa:

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.69

References

1. Pour M, Spulák M, Balsánek V, Kunes J, Buchta V, Waisser K..  (2000)  3-Phenyl-5-methyl-2H,5H-furan-2-ones: tuning antifungal activity by varying substituents on the phenyl ring.,  10  (16): [PMID:10969993] [10.1016/s0960-894x(00)00376-0]

2. Husain A, Khan SA, Iram F, Iqbal MA, Asif M..  (2019)  Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore.,  171  [PMID:30909021] [10.1016/j.ejmech.2019.03.021]

Source

Source(1):

• Scientific Literature