4,5-bis(4-fluorophenyl)-2-(((4-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)phenyl)sulfonyl)methyl)oxazole

ID: ALA4546645

PubChem CID: 155552569

Max Phase: Preclinical

Molecular Formula: C30H19F3N4O3S

Molecular Weight: 572.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)o1)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1

Standard InChI:  InChI=1S/C30H19F3N4O3S/c31-22-7-1-19(2-8-22)27-17-37(36-35-27)25-13-15-26(16-14-25)41(38,39)18-28-34-29(20-3-9-23(32)10-4-20)30(40-28)21-5-11-24(33)12-6-21/h1-17H,18H2

Standard InChI Key:  OSGSWGCRUKDVBP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4546645

   ---

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: 572.57

Molecular Weight (Monoisotopic): 572.1130

AlogP: 6.65

#Rotatable Bonds: 7

Polar Surface Area: 90.88

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.18

CX Basic pKa: ┄

CX LogP: 6.78

CX LogD: 6.78

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.46

References

1. Patil PC, Tan J, Demuth DR, Luzzio FA..  (2019)  'Second-generation' 1,2,3-triazole-based inhibitors of Porphyromonas gingivalis adherence to oral streptococci and biofilm formation.,  10  (2): [PMID:30881614] [10.1039/C8MD00405F]

Source

Source(1):

• Scientific Literature