3-(1-(2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl)piperidine-4-carbonyl)benzonitrile

ID: ALA3719475

PubChem CID: 90038923

Max Phase: Preclinical

Molecular Formula: C23H22N6O

Molecular Weight: 398.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1

Standard InChI:  InChI=1S/C23H22N6O/c24-13-15-2-1-3-17(12-15)21(30)16-7-10-29(11-8-16)23-22(26-18-4-5-18)27-19-6-9-25-14-20(19)28-23/h1-3,6,9,12,14,16,18H,4-5,7-8,10-11H2,(H,26,27)

Standard InChI Key:  GWOQHSURYUKLDM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -8.4739   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1748   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.9691   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0229  -10.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6700   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2681   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5672   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5672   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2681   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9691   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2681   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2681   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0
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  2 11  1  0
  1 12  1  0
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 21 20  1  0
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 20 22  1  0
 18 23  2  0
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 24 25  1  0
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 26 27  1  0
 27 28  2  0
 28 19  1  0
 27 29  1  0
 29 30  3  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA3719475

   ---

2. Parent:

   

   ALA3719475

   3-[1-[2-(Cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile

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: 398.47

Molecular Weight (Monoisotopic): 398.1855

AlogP: 3.57

#Rotatable Bonds: 5

Polar Surface Area: 94.80

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.98

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.61

References

1.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data