3-(4-(2-fluoro-4-(fluoromethoxy)phenoxy)piperidin-1-yl)-N-isopropylpyrazino[2,3-d]pyridazin-2-amine 2,2,2-trifluoroacetic acid

ID: ALA3718447

PubChem CID: 127024201

Max Phase: Preclinical

Molecular Formula: C23H25F5N6O4

Molecular Weight: 430.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H24F2N6O2.C2HF3O2/c1-13(2)26-20-21(28-18-11-25-24-10-17(18)27-20)29-7-5-14(6-8-29)31-19-4-3-15(30-12-22)9-16(19)23;3-2(4,5)1(6)7/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,26,27);(H,6,7)

Standard InChI Key:  KHWZOXVEZHCWQG-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
    7.6928   -0.8331    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
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5067    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1077    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3975    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6996    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4100    3.7391    0.0000 C   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
   -2.8664   -3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9978    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2996    1.4774    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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  9 10  2  0
 10 11  1  0
 11 14  2  0
 13 12  2  0
 12  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 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
 27 33  1  0
 27 34  1  0
 32 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  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: 430.46

Molecular Weight (Monoisotopic): 430.1929

AlogP: 3.73

#Rotatable Bonds: 7

Polar Surface Area: 85.29

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: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.03

References

1.  (2014)  Quinoxaline derivatives as gpr6 modulators, 

2.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data