C10326706

ID: ALA4514722

PubChem CID: 53557461

Max Phase: Preclinical

Molecular Formula: C10H14F3N3O2S2

Molecular Weight: 329.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(CCN1CCN(c2nccs2)CC1)C(F)(F)F

Standard InChI:  InChI=1S/C10H14F3N3O2S2/c11-10(12,13)20(17,18)8-6-15-2-4-16(5-3-15)9-14-1-7-19-9/h1,7H,2-6,8H2

Standard InChI Key:  MLWQWIHEAPCVHY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6660    0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.6056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -0.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    2.3846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -1.9712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -1.9704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.6042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16  6  1  0
 14 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514722

   2-[4-[2-(Trifluoromethylsulfonyl)ethyl]piperazin-1-yl]-1,3-thiazole

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: 329.37

Molecular Weight (Monoisotopic): 329.0480

AlogP: 1.20

#Rotatable Bonds: 4

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.65

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -2.05

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

2. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(2):

• Gates Library compound collection
• CO-ADD antimicrobial screening data