6-(3,5-dimethoxyphenyl)-3-(2-thienyl)imidazo[1,2-a]pyrazine

ID: ALA3729206

PubChem CID: 117769594

Max Phase: Preclinical

Molecular Formula: C18H15N3O2S

Molecular Weight: 337.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2cn3c(-c4cccs4)cnc3cn2)c1

Standard InChI:  InChI=1S/C18H15N3O2S/c1-22-13-6-12(7-14(8-13)23-2)15-11-21-16(17-4-3-5-24-17)9-20-18(21)10-19-15/h3-11H,1-2H3

Standard InChI Key:  QBVXGVHVFLVSFQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2150    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    3.8801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115    0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689    5.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5071   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3729206

   6-(3,5-Dimethoxyphenyl)-3-thiophen-2-ylimidazo[1,2-a]pyrazine

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: 337.40

Molecular Weight (Monoisotopic): 337.0885

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 48.65

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.65

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -1.33

References

1.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

Source

Source(1):

• Patent Bioactivity Data