(4-(3-(cyclopropylamino)quinoxalin-2-yl)piperazin-1-yl)(4-(methylsulfonyl)phenyl)methanone 2,2,2-trifluoroacetic acid

ID: ALA3716133

PubChem CID: 127024202

Max Phase: Preclinical

Molecular Formula: C25H26F3N5O5S

Molecular Weight: 451.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C23H25N5O3S.C2HF3O2/c1-32(30,31)18-10-6-16(7-11-18)23(29)28-14-12-27(13-15-28)22-21(24-17-8-9-17)25-19-4-2-3-5-20(19)26-22;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,24,25);(H,6,7)

Standard InChI Key:  BNAOFHUQQRNIPS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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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: 451.55

Molecular Weight (Monoisotopic): 451.1678

AlogP: 2.57

#Rotatable Bonds: 5

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.16

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -1.66

References

1.  (2014)  Quinoxaline derivatives as gpr6 modulators, 

2.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data