2-(2,4-difluorophenyl)-1-(4-m-tolyl-1H-1,2,3-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ID: ALA4592863

PubChem CID: 155568983

Max Phase: Preclinical

Molecular Formula: C20H18F2N6O

Molecular Weight: 396.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1

Standard InChI:  InChI=1S/C20H18F2N6O/c1-14-3-2-4-15(7-14)19-9-27(26-25-19)10-20(29,11-28-13-23-12-24-28)17-6-5-16(21)8-18(17)22/h2-9,12-13,29H,10-11H2,1H3

Standard InChI Key:  GCGUNSPVQBNHSB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.9520   -9.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479  -11.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213   -6.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5354  -12.6198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450  -10.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208  -11.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1480   -7.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -9.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356  -11.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4785   -7.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -8.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5234   -8.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1115  -10.1547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132   -8.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8219  -10.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338  -10.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4004   -6.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2030  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0202  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2745   -9.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6116   -8.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218  -10.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161  -11.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4169  -11.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226  -11.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230  -10.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4215  -10.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8307  -10.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0
 18  8  2  0
  1  2  1  0
  9 12  1  0
  9 13  1  0
  6 17  2  0
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 17 16  1  0
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 11  4  2  0
  3  6  1  0
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  8 15  1  0
  7 10  1  0
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  9  1  1  0
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  4 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
  2 19  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4592863

   ---

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: 396.40

Molecular Weight (Monoisotopic): 396.1510

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 81.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.68

CX Basic pKa: 2.00

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.45

References

1. Emami S, Ghobadi E, Saednia S, Hashemi SM..  (2019)  Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies.,  170  [PMID:30897396] [10.1016/j.ejmech.2019.03.020]

Source

Source(1):

• Scientific Literature