3-(4-(4-chloro-2-fluorophenoxy)piperidin-1-yl)-N-isopropylpyrazino[2,3-d]pyridazin-2-amine 2,2,2-trifluoroacetic acid

ID: ALA3718978

PubChem CID: 127024301

Max Phase: Preclinical

Molecular Formula: C22H23ClF4N6O3

Molecular Weight: 416.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H22ClFN6O.C2HF3O2/c1-12(2)25-19-20(27-17-11-24-23-10-16(17)26-19)28-7-5-14(6-8-28)29-18-4-3-13(21)9-15(18)22;3-2(4,5)1(6)7/h3-4,9-12,14H,5-8H2,1-2H3,(H,25,26);(H,6,7)

Standard InChI Key:  FHMYGWQCNIPOTH-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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    1.2964   -1.4973    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
   -6.5067    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    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
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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
   -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
  -12.7363    0.8794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
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  1  6  1  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
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 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 27 34  1  0
 27 35  1  0
 30 36  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: 416.89

Molecular Weight (Monoisotopic): 416.1528

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 76.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.28

References

1.  (2014)  Quinoxaline derivatives as gpr6 modulators, 

2.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data