1-(2-(2,4-difluorobenzyloxy)-2-(2,4-difluorophenyl)ethyl)-1H-1,2,4-triazole

ID: ALA4285240

PubChem CID: 145992402

Max Phase: Preclinical

Molecular Formula: C17H13F4N3O

Molecular Weight: 351.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(COC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1

Standard InChI:  InChI=1S/C17H13F4N3O/c18-12-2-1-11(15(20)5-12)8-25-17(7-24-10-22-9-23-24)14-4-3-13(19)6-16(14)21/h1-6,9-10,17H,7-8H2

Standard InChI Key:  CTQFQICKAGORIA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   28.1917   -4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1905   -5.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8986   -5.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6082   -5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6054   -4.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8968   -4.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8984   -6.6104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3116   -4.1498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.8944   -3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6008   -2.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3098   -3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0162   -2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7233   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4293   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4273   -2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7134   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0103   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7241   -4.1496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1332   -1.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1854   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4814   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4792   -3.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7055   -3.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2295   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7090   -4.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 15 19  1  0
  9 20  1  0
 20 22  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4285240

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 351.30

Molecular Weight (Monoisotopic): 351.0995

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.41

References

1. Zhang Y, Damu GLV, Cui SF, Mi JL, Tangadanchu VKR, Zhou CH..  (2017)  Discovery of potential antifungal triazoles: design, synthesis, biological evaluation, and preliminary antifungal mechanism exploration.,  8  (8): [PMID:30108874] [10.1039/C7MD00112F]

Source

Source(1):

• Scientific Literature