US8993612, 30

ID: ALA3699942

PubChem CID: 52913962

Max Phase: Preclinical

Molecular Formula: C21H16F4N6O

Molecular Weight: 444.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1

Standard InChI:  InChI=1S/C21H16F4N6O/c22-14-9-13(26-20(32)11-30-17-4-2-1-3-15(17)27-29-30)7-8-16(14)31-18(12-5-6-12)10-19(28-31)21(23,24)25/h1-4,7-10,12H,5-6,11H2,(H,26,32)

Standard InChI Key:  FCYGSKMUVGDGHQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.0918  -11.4901    0.0000 F   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
    0.1764  -10.9028    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
   -0.2416  -13.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422  -14.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680  -14.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654  -12.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728  -11.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193  -10.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924  -11.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816  -16.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916  -16.4128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864  -17.0507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867  -17.3026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 12  1  0
  4 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
 23 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3699942

   2-(benzotriazol-1-yl)-N-[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorophenyl]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: 444.39

Molecular Weight (Monoisotopic): 444.1322

AlogP: 4.29

#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: 13.50

CX Basic pKa: 0.56

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -2.38

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