ID: ALA2430056

Max Phase: Preclinical

Molecular Formula: C26H22O6

Molecular Weight: 430.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)CC(=O)c2cc(C(=O)CC(=O)c3ccc(C)cc3)c(O)cc2O)cc1

Standard InChI:  InChI=1S/C26H22O6/c1-15-3-7-17(8-4-15)21(27)12-23(29)19-11-20(26(32)14-25(19)31)24(30)13-22(28)18-9-5-16(2)6-10-18/h3-11,14,31-32H,12-13H2,1-2H3

Standard InChI Key:  GXGBOLASNVZWGY-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: 430.46

Molecular Weight (Monoisotopic): 430.1416

AlogP: 4.63

#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: 7.13

CX Basic pKa:

CX LogP: 6.10

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: 0.03

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