US8993612, 20

ID: ALA3699940

PubChem CID: 52913620

Max Phase: Preclinical

Molecular Formula: C21H17F3N6O

Molecular Weight: 426.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1

Standard InChI:  InChI=1S/C21H17F3N6O/c22-21(23,24)19-11-18(13-5-6-13)30(27-19)15-9-7-14(8-10-15)25-20(31)12-29-17-4-2-1-3-16(17)26-28-29/h1-4,7-11,13H,5-6,12H2,(H,25,31)

Standard InChI Key:  APTPBHDTLDJGDO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.1716  -16.3332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905  -15.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842  -14.6454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651  -15.8393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741  -14.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498  -14.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378  -13.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385  -13.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071  -12.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673  -14.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449  -12.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668  -12.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764  -10.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918  -10.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -9.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -8.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -6.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -5.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -8.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -9.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  7 11  1  0
 11 12  1  0
 12  5  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
 16 30  1  0
 30 31  2  0
 31 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3699940

   2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-{4-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}acetamide

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: 426.40

Molecular Weight (Monoisotopic): 426.1416

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 77.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.58

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -2.27

References

1.  (2015)  Modulators of calcium release-activated calcium channel and methods for treatment of non-small cell lung cancer, 

Source

Source(1):

• BindingDB Database