(S)-azetidin-1-yl(2-(cyclopropylamino)-3-(4-((2,4-difluorophenyl)fluoromethyl)piperidin-1-yl)pyrido[3,4-b]pyrazin-7-yl)methanone

ID: ALA3719518

PubChem CID: 90039351

Max Phase: Preclinical

Molecular Formula: C26H27F3N6O

Molecular Weight: 496.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1)N1CCC1

Standard InChI:  InChI=1S/C26H27F3N6O/c27-16-2-5-18(19(28)12-16)23(29)15-6-10-34(11-7-15)25-24(31-17-3-4-17)32-20-13-21(30-14-22(20)33-25)26(36)35-8-1-9-35/h2,5,12-15,17,23H,1,3-4,6-11H2,(H,31,32)/t23-/m0/s1

Standard InChI Key:  CHSNUCJVBNKKJL-QHCPKHFHSA-N

Molfile:  

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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA3719518

   ---

2. Parent:

   

   ALA3719518

   azetidin-1-yl-[2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]methanone

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: 496.54

Molecular Weight (Monoisotopic): 496.2198

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 74.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.52

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: -1.55

References

1.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data