N-isopropyl-3-(4-(3-methoxybenzyl)piperazin-1-yl)pyrazino[2,3-d]pyridazin-2-amine 2,2,2-trifluoroacetic acid

ID: ALA3717678

PubChem CID: 127024302

Max Phase: Preclinical

Molecular Formula: C23H28F3N7O3

Molecular Weight: 393.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CN2CCN(c3nc4cnncc4nc3NC(C)C)CC2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H27N7O.C2HF3O2/c1-15(2)24-20-21(26-19-13-23-22-12-18(19)25-20)28-9-7-27(8-10-28)14-16-5-4-6-17(11-16)29-3;3-2(4,5)1(6)7/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,24,25);(H,6,7)

Standard InChI Key:  LQTYEAGUWWPPDB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    6.3928    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    1.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323    0.2226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2093    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 N   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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   -3.9067   -3.0027    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
  -11.6996    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3975    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
  -10.3881   -0.7617    0.0000 O   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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  1  7  1  0
  9 10  2  0
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 13 12  2  0
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 13 14  1  0
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 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
 27 33  1  0
 27 34  1  0
 31 35  1  0
 35 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: 393.50

Molecular Weight (Monoisotopic): 393.2277

AlogP: 2.57

#Rotatable Bonds: 6

Polar Surface Area: 79.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.17

CX LogP: 2.06

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.42

References

1.  (2014)  Quinoxaline derivatives as gpr6 modulators, 

2.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data