2-(((1-(2,4-difluorophenyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)benzenethiol

ID: ALA4561063

PubChem CID: 155558416

Max Phase: Preclinical

Molecular Formula: C16H13F2N3OS

Molecular Weight: 333.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-n2cc(COCc3ccccc3S)nn2)c(F)c1

Standard InChI:  InChI=1S/C16H13F2N3OS/c17-12-5-6-15(14(18)7-12)21-8-13(19-20-21)10-22-9-11-3-1-2-4-16(11)23/h1-8,23H,9-10H2

Standard InChI Key:  QFTZBXFQRSUCNV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.1134  -10.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123  -11.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203  -11.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300  -11.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272  -10.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -9.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -9.0383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -9.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457   -9.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -9.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347  -10.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406   -9.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915   -8.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -9.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326   -9.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0443   -9.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3745   -9.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   -8.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912   -7.8029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868   -8.9400    0.0000 F   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
  6  7  1  0
  5  8  1  0
  8  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  1  0
 15 11  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4561063

   ---

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: 333.36

Molecular Weight (Monoisotopic): 333.0747

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 39.94

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.76

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -2.04

References

1. Jia Y, Si L, Lin R, Jin H, Jian W, Yu Q, Yang S..  (2019)  Thiophenol-formaldehyde triazole causes apoptosis induction in ovary cancer cells and prevents tumor growth formation in mice model.,  172  [PMID:30947122] [10.1016/j.ejmech.2019.03.033]

Source

Source(1):

• Scientific Literature