5-[3-(2-thienyl)imidazo[1,2-a]pyrazin-6-yl]pyridin-2-amine

ID: ALA3729965

PubChem CID: 117770368

Max Phase: Preclinical

Molecular Formula: C15H11N5S

Molecular Weight: 293.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cn3c(-c4cccs4)cnc3cn2)cn1

Standard InChI:  InChI=1S/C15H11N5S/c16-14-4-3-10(6-18-14)11-9-20-12(13-2-1-5-21-13)7-19-15(20)8-17-11/h1-9H,(H2,16,18)

Standard InChI Key:  OSEJNEAQMWFGTP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  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
   -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 N   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
   -7.2590    3.5870    0.0000 N   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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 10  2  0
 14 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729965

   5-[3-(2-Thienyl)imidazo [1,2-a]pyrazin-6-yl]pyridin-2-amine

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: 293.36

Molecular Weight (Monoisotopic): 293.0735

AlogP: 3.10

#Rotatable Bonds: 2

Polar Surface Area: 69.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.87

CX LogP: 1.47

CX LogD: 1.45

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.25

References

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

Source

Source(1):

• Patent Bioactivity Data