N-cyclopropyl-3-(4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl)pyridazino[4,5-b]pyrazin-2-amine

ID: ALA3719439

PubChem CID: 118308624

Max Phase: Preclinical

Molecular Formula: C21H23FN6O2

Molecular Weight: 410.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1

Standard InChI:  InChI=1S/C21H23FN6O2/c1-29-15-4-5-19(16(22)10-15)30-14-6-8-28(9-7-14)21-20(25-13-2-3-13)26-17-11-23-24-12-18(17)27-21/h4-5,10-14H,2-3,6-9H2,1H3,(H,25,26)

Standard InChI Key:  CHGGFUGLNUBFDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -5.9462   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6471   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7404   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0394   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0394   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7404   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7404   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3384   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6375   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA3719439

   ---

2. Parent:

   

   ALA3719439

   N-cyclopropyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]pyrazino[2,3-d]pyridazin-2-amine

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: 410.45

Molecular Weight (Monoisotopic): 410.1867

AlogP: 3.19

#Rotatable Bonds: 6

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: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.15

References

1.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data