ID: ALA5283489

Max Phase: Preclinical

Molecular Formula: C31H23Cl2F3O6S

Molecular Weight: 651.49

Representations

Canonical SMILES:  O=C(O)c1cc(=O)c2ccc(S[C@@H](/C=C/C=C/CCOc3ccc(Cl)c(Cl)c3)[C@H](O)c3cccc(C(F)(F)F)c3)cc2o1

Standard InChI:  InChI=1S/C31H23Cl2F3O6S/c32-23-12-9-20(15-24(23)33)41-13-4-2-1-3-8-28(29(38)18-6-5-7-19(14-18)31(34,35)36)43-21-10-11-22-25(37)17-27(30(39)40)42-26(22)16-21/h1-3,5-12,14-17,28-29,38H,4,13H2,(H,39,40)/b2-1+,8-3+/t28-,29+/m0/s1

Standard InChI Key:  MGBCYGLRUZPXSX-AECKBGRKSA-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: 651.49

Molecular Weight (Monoisotopic): 650.0544

AlogP: 8.59

#Rotatable Bonds: 11

Polar Surface Area: 96.97

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.98

CX Basic pKa:

CX LogP: 7.87

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: -0.16

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