6-(1-(2-(4,5-diphenyloxazol-2-yl)phenyl)-1H-1,2,3-triazol-4-yl)-N2,N4-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

ID: ALA4557444

PubChem CID: 155554787

Max Phase: Preclinical

Molecular Formula: C38H25F2N9O

Molecular Weight: 661.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4ccccc4-c4nc(-c5ccccc5)c(-c5ccccc5)o4)nn3)n2)cc1

Standard InChI:  InChI=1S/C38H25F2N9O/c39-26-15-19-28(20-16-26)41-37-44-35(45-38(46-37)42-29-21-17-27(40)18-22-29)31-23-49(48-47-31)32-14-8-7-13-30(32)36-43-33(24-9-3-1-4-10-24)34(50-36)25-11-5-2-6-12-25/h1-23H,(H2,41,42,44,45,46)

Standard InChI Key:  QZZOFVUJCAXZKA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557444

   ---

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: 661.68

Molecular Weight (Monoisotopic): 661.2150

AlogP: 8.87

#Rotatable Bonds: 9

Polar Surface Area: 119.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa: 0.26

CX LogP: 9.81

CX LogD: 9.81

Aromatic Rings: 8

Heavy Atoms: 50

QED Weighted: 0.16

Np Likeness Score: -1.08

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