7-((1R,2S,3E,5Z)-8-(3,4-dichlorophenoxy)-1-hydroxy-1-(3-(trifluoromethyl)phenyl)octa-3,5-dien-2-ylthio)-4-oxo-4H-chromene-2-carboxylic acid

ID: ALA4452785

PubChem CID: 155522895

Max Phase: Preclinical

Molecular Formula: C31H23Cl2F3O6S

Molecular Weight: 651.49

Molecule Type: Unknown

Names and Identifiers

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-RRMDEAQUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4452785

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated 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. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

• Scientific Literature