ID: ALA2430057

Max Phase: Preclinical

Molecular Formula: C20H14O6S2

Molecular Weight: 414.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC(=O)c1cc(C(=O)CC(=O)c2cccs2)c(O)cc1O)c1cccs1

Standard InChI:  InChI=1S/C20H14O6S2/c21-13-8-14(22)12(16(24)10-18(26)20-4-2-6-28-20)7-11(13)15(23)9-17(25)19-3-1-5-27-19/h1-8,21-22H,9-10H2

Standard InChI Key:  KSDXOKDPHNKPCA-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: 414.46

Molecular Weight (Monoisotopic): 414.0232

AlogP: 4.13

#Rotatable Bonds: 8

Polar Surface Area: 108.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.33

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