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

ID: ALA4556582

PubChem CID: 155557267

Max Phase: Preclinical

Molecular Formula: C38H23Cl2F2N9O

Molecular Weight: 730.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(-c3cn(-c4ccc(-c5nc(-c6ccc(Cl)cc6)c(-c6ccc(Cl)cc6)o5)cc4)nn3)n2)cc1

Standard InChI:  InChI=1S/C38H23Cl2F2N9O/c39-25-7-1-22(2-8-25)33-34(23-3-9-26(40)10-4-23)52-36(45-33)24-5-19-31(20-6-24)51-21-32(49-50-51)35-46-37(43-29-15-11-27(41)12-16-29)48-38(47-35)44-30-17-13-28(42)14-18-30/h1-21H,(H2,43,44,46,47,48)

Standard InChI Key:  KFJNZOBLWIYHKS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556582

   ---

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: 730.57

Molecular Weight (Monoisotopic): 729.1371

AlogP: 10.18

#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: 0.32

CX LogP: 10.93

CX LogD: 10.93

Aromatic Rings: 8

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -1.31

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