ID: ALA5268236

Max Phase: Preclinical

Molecular Formula: C14H26O19S3

Molecular Weight: 594.54

Representations

Canonical SMILES:  CO[C@H]1O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](C)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C14H26O19S3/c1-5-8(16)6(3-15)29-14(10(5)32-35(21,22)23)31-11-7(4-28-34(18,19)20)30-13(27-2)12(9(11)17)33-36(24,25)26/h5-17H,3-4H2,1-2H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)/t5-,6+,7+,8+,9-,10+,11-,12+,13-,14-/m0/s1

Standard InChI Key:  LOLIXMXCEPTFMC-BSJXMOPGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 594.54

Molecular Weight (Monoisotopic): 594.0230

AlogP: -3.99

#Rotatable Bonds: 11

Polar Surface Area: 288.41

Molecular Species: ACID

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.65

CX Basic pKa:

CX LogP: -8.56

CX LogD: -9.85

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 1.69

References

1. S AH, Pujar GV, Sethu AK, Bhagyalalitha M, Singh M..  (2021)  Dengue structural proteins as antiviral drug targets: Current status in the drug discovery & development.,  221  [PMID:34020338] [10.1016/j.ejmech.2021.113527]

Source

Source(1):

• Scientific Literature