SID24394848

ID: ALA1604447

PubChem CID: 16016991

Max Phase: Preclinical

Molecular Formula: C21H22F3N5O2

Molecular Weight: 433.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12

Standard InChI:  InChI=1S/C21H22F3N5O2/c1-2-18-25-29(20(31)17-7-4-8-28(17)18)14-19(30)27-11-9-26(10-12-27)16-6-3-5-15(13-16)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3

Standard InChI Key:  VFFMFJNKRJZKTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.7290    3.7283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    2.9033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    2.9033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9867   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4858   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4858   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9707   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0146    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2 23  1  0
  3 23  1  0
  4 12  2  0
  5 17  2  0
  6 11  1  0
  6 13  1  0
  6 15  1  0
  7  8  1  0
  7 12  1  0
  7 16  1  0
  8 13  2  0
  9 17  1  0
  9 24  1  0
  9 25  1  0
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 10 26  1  0
 10 27  1  0
 11 12  1  0
 11 14  2  0
 13 21  1  0
 14 19  1  0
 15 19  2  0
 16 17  1  0
 18 22  1  0
 18 28  2  0
 20 22  2  0
 20 23  1  0
 20 29  1  0
 21 31  1  0
 24 26  1  0
 25 27  1  0
 28 30  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604447

   4-Ethyl-2-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}ethyl)-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-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: 433.43

Molecular Weight (Monoisotopic): 433.1726

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 62.85

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.82

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -2.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays