SID103905448

ID: ALA2003405

PubChem CID: 49830962

Max Phase: Preclinical

Molecular Formula: C21H20F3N3O

Molecular Weight: 387.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)c1ccc(NCc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C21H20F3N3O/c1-2-3-19(28)14-6-10-18(11-7-14)25-12-16-13-26-27-20(16)15-4-8-17(9-5-15)21(22,23)24/h4-11,13,25H,2-3,12H2,1H3,(H,26,27)

Standard InChI Key:  NTMHUKHTTYWAIC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -1.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 12  1  0
  3 12  1  0
  4 25  2  0
  5  6  1  0
  5  8  2  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
  9 13  2  0
  9 14  1  0
 10 17  2  0
 10 18  1  0
 11 12  1  0
 11 15  2  0
 11 16  1  0
 13 15  1  0
 14 16  2  0
 19 21  2  0
 19 22  1  0
 20 23  2  0
 20 24  1  0
 20 25  1  0
 21 23  1  0
 22 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2003405

   1-[4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one

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: 387.41

Molecular Weight (Monoisotopic): 387.1558

AlogP: 5.69

#Rotatable Bonds: 7

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.82

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays