ID: ALA2430053

Max Phase: Preclinical

Molecular Formula: C24H18O6

Molecular Weight: 402.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC(=O)c1cc(C(=O)CC(=O)c2ccccc2)c(O)cc1O)c1ccccc1

Standard InChI:  InChI=1S/C24H18O6/c25-19(15-7-3-1-4-8-15)12-21(27)17-11-18(24(30)14-23(17)29)22(28)13-20(26)16-9-5-2-6-10-16/h1-11,14,29-30H,12-13H2

Standard InChI Key:  ACULOALQGPYYBW-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: 402.40

Molecular Weight (Monoisotopic): 402.1103

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 108.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa:

CX LogP: 5.07

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: 0.13

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