ID: ALA5280714

Max Phase: Preclinical

Molecular Formula: C18H33O49PS10

Molecular Weight: 1385.06

Representations

Canonical SMILES:  O=P(O)(O)OC[C@H]1O[C@H](OC2[C@H](OS(=O)(=O)O)[C@@H](OC3C(OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C18H33O49PS10/c19-68(20,21)52-1-4-8(61-72(31,32)33)12(64-75(40,41)42)15(66-77(46,47)48)17(55-4)58-10-7(60-71(28,29)30)5(2-53-69(22,23)24)56-16(14(10)65-76(43,44)45)59-13-11(63-74(37,38)39)9(62-73(34,35)36)6(3-54-70(25,26)27)57-18(13)67-78(49,50)51/h4-18H,1-3H2,(H2,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t4-,5-,6-,7-,8-,9-,10?,11+,12+,13?,14+,15+,16-,17-,18?/m1/s1

Standard InChI Key:  RIYITPRTNFEGIA-SEONFXJUSA-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: 1385.06

Molecular Weight (Monoisotopic): 1383.7035

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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