3-fluoro-4-(1-(3-(isopropylamino)pyrazino[2,3-d]pyridazin-2-yl)piperidin-4-yloxy)benzonitrile 2,2,2-trifluoroacetic acid

ID: ALA3718345

PubChem CID: 127024253

Max Phase: Preclinical

Molecular Formula: C23H23F4N7O3

Molecular Weight: 407.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(C#N)cc2F)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H22FN7O.C2HF3O2/c1-13(2)26-20-21(28-18-12-25-24-11-17(18)27-20)29-7-5-15(6-8-29)30-19-4-3-14(10-23)9-16(19)22;3-2(4,5)1(6)7/h3-4,9,11-13,15H,5-8H2,1-2H3,(H,26,27);(H,6,7)

Standard InChI Key:  HCKQLTGISDMWHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.3928    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    2.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323    0.9666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -0.2332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7059    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4150    4.9391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9962    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0330    0.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  0
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  9 10  2  0
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 13 12  2  0
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 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18 13  1  0
 10 19  1  0
  9 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23  8  1  0
  8 26  1  0
 19 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 30 34  1  0
 34 35  3  0
 27 36  1  0
 27 37  1  0
M  END

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: 407.45

Molecular Weight (Monoisotopic): 407.1870

AlogP: 3.30

#Rotatable Bonds: 5

Polar Surface Area: 99.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.38

References

1.  (2014)  Quinoxaline derivatives as gpr6 modulators, 

2.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data