N-cyclopropyl-3-(4-(4-fluorophenylsulfonyl)piperidin-1-yl)-7-methylpyrido[3,4-b]pyrazin-2-amine 2,2,2-trifluoroacetic acid

ID: ALA3718817

PubChem CID: 90038064

Max Phase: Preclinical

Molecular Formula: C24H25F4N5O4S

Molecular Weight: 441.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2nc(NC3CC3)c(N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)nc2cn1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C22H24FN5O2S.C2HF3O2/c1-14-12-19-20(13-24-14)27-22(21(26-19)25-16-4-5-16)28-10-8-18(9-11-28)31(29,30)17-6-2-15(23)3-7-17;3-2(4,5)1(6)7/h2-3,6-7,12-13,16,18H,4-5,8-11H2,1H3,(H,25,26);(H,6,7)

Standard InChI Key:  JDDBYQHDBDUDIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.6926    3.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926    4.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    2.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320    2.9941    0.0000 F   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
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 29 37  1  0
 18 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: 441.53

Molecular Weight (Monoisotopic): 441.1635

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 88.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.63

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.59

References

1.  (2014)  Quinoxaline derivatives as gpr6 modulators, 

2.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data