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

ID: ALA3732585

PubChem CID: 117769481

Max Phase: Preclinical

Molecular Formula: C14H9N3S2

Molecular Weight: 283.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1csc(-c2cn3c(-c4cccs4)cnc3cn2)c1

Standard InChI:  InChI=1S/C14H9N3S2/c1-3-12(18-5-1)10-9-17-11(13-4-2-6-19-13)7-16-14(17)8-15-10/h1-9H

Standard InChI Key:  FTRPZMMJTUZSDQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    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
   -3.7580    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    0.8711    0.0000 S   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
  8  9  2  0
  9  5  1  0
  9 10  1  0
  1 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3732585

   3,6-Bis(2-thienyl)imidazo [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: 283.38

Molecular Weight (Monoisotopic): 283.0238

AlogP: 4.19

#Rotatable Bonds: 2

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.49

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: -1.65

References

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

Source

Source(1):

• Patent Bioactivity Data