SID17406848

ID: ALA1420175

PubChem CID: 4112227

Max Phase: Preclinical

Molecular Formula: C16H8F4N6S

Molecular Weight: 392.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C16H8F4N6S/c17-9-3-5-10(6-4-9)26-15(23-24-25-26)11-8-21-14(12-2-1-7-27-12)22-13(11)16(18,19)20/h1-8H

Standard InChI Key:  MVHXEQFYJFVGQN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.2568    1.8685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -0.5774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.4011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    0.0581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    5.1186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    2.6505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  1 26  1  0
  2 15  1  0
  3 15  1  0
  4 15  1  0
  5 25  1  0
  6 10  1  0
  6 14  1  0
  6 18  1  0
  7 13  2  0
  7 16  1  0
  8 11  1  0
  8 14  2  0
  9 16  2  0
  9 17  1  0
 10 11  2  0
 12 13  1  0
 12 14  1  0
 12 17  2  0
 13 15  1  0
 16 19  1  0
 18 20  2  0
 18 21  1  0
 19 22  2  0
 20 23  1  0
 21 24  2  0
 22 27  1  0
 23 25  2  0
 24 25  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1420175

   5-[1-(4-fluorophenyl)-1H-tetraazol-5-yl]-2-(2-thienyl)-4-(trifluoromethyl)pyrimidine

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: 392.34

Molecular Weight (Monoisotopic): 392.0467

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -2.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays