ID: ALA2430055

Max Phase: Preclinical

Molecular Formula: C24H16Cl2O6

Molecular Weight: 471.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC(=O)c1cc(C(=O)CC(=O)c2ccc(Cl)cc2)c(O)cc1O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H16Cl2O6/c25-15-5-1-13(2-6-15)19(27)10-21(29)17-9-18(24(32)12-23(17)31)22(30)11-20(28)14-3-7-16(26)8-4-14/h1-9,12,31-32H,10-11H2

Standard InChI Key:  ZASIPEMFEYQIKA-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: 471.29

Molecular Weight (Monoisotopic): 470.0324

AlogP: 5.32

#Rotatable Bonds: 8

Polar Surface Area: 108.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.12

CX Basic pKa:

CX LogP: 6.28

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.06

References

1. Juneja H, Panchbhai D, Sheikh J, Ingle V, Hadda TB.  (2013)  Synthesis, antibacterial screening, and POM analyses of novel bis-isoxazolyl/pyrazolyl-1,3-diols,  [10.1007/s00044-013-0755-5]

Source

Source(1):

• Scientific Literature