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

ID: ALA4280708

PubChem CID: 145979686

Max Phase: Preclinical

Molecular Formula: C22H33F2N3O

Molecular Weight: 393.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOC(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C22H33F2N3O/c1-2-3-4-5-6-7-8-9-10-11-14-28-22(16-27-18-25-17-26-27)20-13-12-19(23)15-21(20)24/h12-13,15,17-18,22H,2-11,14,16H2,1H3

Standard InChI Key:  KIRJVJLTJCFELC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.7172   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -5.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -4.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -3.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -6.0532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -3.5926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -2.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -2.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -3.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661   -2.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0815   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4969   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9124   -2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188   -2.3454    0.0000 C   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
  9 12  1  0
 12 14  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4280708

   ---

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: 393.52

Molecular Weight (Monoisotopic): 393.2592

AlogP: 6.24

#Rotatable Bonds: 15

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -1.01

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