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

ID: ALA3732544

PubChem CID: 117769726

Max Phase: Preclinical

Molecular Formula: C19H17N3OS

Molecular Weight: 335.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cccc(-c2cn3c(-c4cccs4)cnc3cn2)c1

Standard InChI:  InChI=1S/C19H17N3OS/c1-13(2)23-15-6-3-5-14(9-15)16-12-22-17(18-7-4-8-24-18)10-21-19(22)11-20-16/h3-13H,1-2H3

Standard InChI Key:  SUFFXSGCMBAWFP-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
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -4.9210    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -7.5115    0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5060   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5427   -1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
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 15 16  2  0
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 10 17  1  0
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 18 19  2  0
 19 20  1  0
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 15 21  1  0
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 22 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3732544

   6-(3-Propan-2-yloxyphenyl)-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: 335.43

Molecular Weight (Monoisotopic): 335.1092

AlogP: 4.91

#Rotatable Bonds: 4

Polar Surface Area: 39.42

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.78

References

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

Source

Source(1):

• Patent Bioactivity Data