2-(((4-(4-(4-pentylphenyl)-1H-1,2,3-triazol-1-yl)phenyl)sulfonyl)methyl)-4,5-diphenyloxazole

ID: ALA4559650

PubChem CID: 155558125

Max Phase: Preclinical

Molecular Formula: C35H32N4O3S

Molecular Weight: 588.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(-c2cn(-c3ccc(S(=O)(=O)Cc4nc(-c5ccccc5)c(-c5ccccc5)o4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C35H32N4O3S/c1-2-3-6-11-26-16-18-27(19-17-26)32-24-39(38-37-32)30-20-22-31(23-21-30)43(40,41)25-33-36-34(28-12-7-4-8-13-28)35(42-33)29-14-9-5-10-15-29/h4-5,7-10,12-24H,2-3,6,11,25H2,1H3

Standard InChI Key:  NDLSSAKVJBKVTF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4559650

   ---

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: 588.73

Molecular Weight (Monoisotopic): 588.2195

AlogP: 7.96

#Rotatable Bonds: 11

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: 13.17

CX Basic pKa: ┄

CX LogP: 8.64

CX LogD: 8.64

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.18

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